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PubMed code 19469545

Compile data set for download or QSAR
Found 140 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Smoothened homolog


(Mus musculus)
BDBM50269112
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
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n/an/a 2.70n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50269112
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3
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n/an/a 6n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
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n/an/a 8n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50268314
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES OC1(CC1)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H27N5O/c33-27(12-13-27)21-10-11-25(28-19-21)31-14-16-32(17-15-31)26-23-9-5-4-8-22(23)24(29-30-26)18-20-6-2-1-3-7-20/h1-11,19,33H,12-18H2
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269085
PNG
(CHEMBL495877 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES CN(C)Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-31(2)20-22-12-13-26(28-19-22)32-14-16-33(17-15-32)27-24-11-7-6-10-23(24)25(29-30-27)18-21-8-4-3-5-9-21/h3-13,19H,14-18,20H2,1-2H3
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n/an/a 14n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269112
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268610
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268315
PNG
((+/-)-2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1...)
Show SMILES CC(O)(CO)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O2/c1-27(34,19-33)21-11-12-25(28-18-21)31-13-15-32(16-14-31)26-23-10-6-5-9-22(23)24(29-30-26)17-20-7-3-2-4-8-20/h2-12,18,33-34H,13-17,19H2,1H3
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n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268612
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268495
PNG
(6-{4-[4-(4-Cyanobenzyl)phthalazin-1-yl]piperazin-1...)
Show SMILES N#Cc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21N7/c27-16-20-7-5-19(6-8-20)15-24-22-3-1-2-4-23(22)26(31-30-24)33-13-11-32(12-14-33)25-10-9-21(17-28)18-29-25/h1-10,18H,11-15H2
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268494
PNG
(6-{4-[4-(4-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21ClN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268314
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES OC1(CC1)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H27N5O/c33-27(12-13-27)21-10-11-25(28-19-21)31-14-16-32(17-15-31)26-23-9-5-4-8-22(23)24(29-30-26)18-20-6-2-1-3-7-20/h1-11,19,33H,12-18H2
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n/an/a 21n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268612
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268495
PNG
(6-{4-[4-(4-Cyanobenzyl)phthalazin-1-yl]piperazin-1...)
Show SMILES N#Cc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21N7/c27-16-20-7-5-19(6-8-20)15-24-22-3-1-2-4-23(22)26(31-30-24)33-13-11-32(12-14-33)25-10-9-21(17-28)18-29-25/h1-10,18H,11-15H2
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n/an/a 23n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268612
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268494
PNG
(6-{4-[4-(4-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21ClN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 25n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268315
PNG
((+/-)-2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1...)
Show SMILES CC(O)(CO)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O2/c1-27(34,19-33)21-11-12-25(28-18-21)31-13-15-32(16-14-31)26-23-10-6-5-9-22(23)24(29-30-26)17-20-7-3-2-4-8-20/h2-12,18,33-34H,13-17,19H2,1H3
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n/an/a 28n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268610
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268610
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268495
PNG
(6-{4-[4-(4-Cyanobenzyl)phthalazin-1-yl]piperazin-1...)
Show SMILES N#Cc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21N7/c27-16-20-7-5-19(6-8-20)15-24-22-3-1-2-4-23(22)26(31-30-24)33-13-11-32(12-14-33)25-10-9-21(17-28)18-29-25/h1-10,18H,11-15H2
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n/an/a 34n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268313
PNG
(2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O/c1-27(2,33)21-12-13-25(28-19-21)31-14-16-32(17-15-31)26-23-11-7-6-10-22(23)24(29-30-26)18-20-8-4-3-5-9-20/h3-13,19,33H,14-18H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Smoothened homolog


(Mus musculus)
BDBM50269111
PNG
(CHEMBL523255 | N-{6-[4-(4-Benzylphthalazin-1-yl)pi...)
Show SMILES CC(=O)NCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H28N6O/c1-20(34)28-18-22-11-12-26(29-19-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)17-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3,(H,28,34)
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n/an/a 35n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268312
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H27N5O/c1-19(32)21-11-12-25(27-18-21)30-13-15-31(16-14-30)26-23-10-6-5-9-22(23)24(28-29-26)17-20-7-3-2-4-8-20/h2-12,18-19,32H,13-17H2,1H3
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n/an/a 38n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269112
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(C)(N)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-27(2,28)21-12-13-25(29-19-21)32-14-16-33(17-15-32)26-23-11-7-6-10-22(23)24(30-31-26)18-20-8-4-3-5-9-20/h3-13,19H,14-18,28H2,1-2H3
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n/an/a 42n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269083
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES NC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N6O/c26-24(32)19-10-11-23(27-17-19)30-12-14-31(15-13-30)25-21-9-5-4-8-20(21)22(28-29-25)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,26,32)
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n/an/a 46n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268494
PNG
(6-{4-[4-(4-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21ClN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 48n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268493
PNG
(6-{4-[4-(3-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1cccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)c1
Show InChI InChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2
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n/an/a 54n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268314
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES OC1(CC1)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H27N5O/c33-27(12-13-27)21-10-11-25(28-19-21)31-14-16-32(17-15-31)26-23-9-5-4-8-22(23)24(29-30-26)18-20-6-2-1-3-7-20/h1-11,19,33H,12-18H2
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n/an/a 55n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268609
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268312
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H27N5O/c1-19(32)21-11-12-25(27-18-21)30-13-15-31(16-14-30)26-23-10-6-5-9-22(23)24(28-29-26)17-20-7-3-2-4-8-20/h2-12,18-19,32H,13-17H2,1H3
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n/an/a 61n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268609
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 66n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268312
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H27N5O/c1-19(32)21-11-12-25(27-18-21)30-13-15-31(16-14-30)26-23-10-6-5-9-22(23)24(28-29-26)17-20-7-3-2-4-8-20/h2-12,18-19,32H,13-17H2,1H3
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n/an/a 67n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269082
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22N6/c26-17-20-10-11-24(27-18-20)30-12-14-31(15-13-30)25-22-9-5-4-8-21(22)23(28-29-25)16-19-6-2-1-3-7-19/h1-11,18H,12-16H2
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n/an/a 69n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268492
PNG
(6-{4-[4-(4-Fluorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Fc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21FN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 69n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268315
PNG
((+/-)-2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1...)
Show SMILES CC(O)(CO)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O2/c1-27(34,19-33)21-11-12-25(28-18-21)31-13-15-32(16-14-31)26-23-10-6-5-9-22(23)24(29-30-26)17-20-7-3-2-4-8-20/h2-12,18,33-34H,13-17,19H2,1H3
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n/an/a 70n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269082
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22N6/c26-17-20-10-11-24(27-18-20)30-12-14-31(15-13-30)25-22-9-5-4-8-21(22)23(28-29-25)16-19-6-2-1-3-7-19/h1-11,18H,12-16H2
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n/an/a 71n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269042
PNG
(1-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22F3N5/c26-25(27,28)19-10-11-23(29-17-19)32-12-14-33(15-13-32)24-21-9-5-4-8-20(21)22(30-31-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2
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n/an/a 74n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268609
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 79n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268493
PNG
(6-{4-[4-(3-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1cccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)c1
Show InChI InChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2
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n/an/a 82n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268611
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 86n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269084
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyrid...)
Show SMILES NS(=O)(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C24H24N6O2S/c25-33(31,32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,25,31,32)
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n/an/a 90n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269042
PNG
(1-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22F3N5/c26-25(27,28)19-10-11-23(29-17-19)32-12-14-33(15-13-32)24-21-9-5-4-8-20(21)22(30-31-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2
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n/an/a 95n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269111
PNG
(CHEMBL523255 | N-{6-[4-(4-Benzylphthalazin-1-yl)pi...)
Show SMILES CC(=O)NCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H28N6O/c1-20(34)28-18-22-11-12-26(29-19-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)17-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3,(H,28,34)
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n/an/a 96n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268492
PNG
(6-{4-[4-(4-Fluorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Fc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21FN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 103n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269084
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyrid...)
Show SMILES NS(=O)(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C24H24N6O2S/c25-33(31,32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,25,31,32)
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n/an/a 104n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268492
PNG
(6-{4-[4-(4-Fluorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Fc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21FN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 112n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269082
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22N6/c26-17-20-10-11-24(27-18-20)30-12-14-31(15-13-30)25-22-9-5-4-8-21(22)23(28-29-25)16-19-6-2-1-3-7-19/h1-11,18H,12-16H2
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n/an/a 112n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268493
PNG
(6-{4-[4-(3-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1cccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)c1
Show InChI InChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2
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n/an/a 112n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269042
PNG
(1-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22F3N5/c26-25(27,28)19-10-11-23(29-17-19)32-12-14-33(15-13-32)24-21-9-5-4-8-20(21)22(30-31-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2
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n/an/a 134n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268315
PNG
((+/-)-2-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1...)
Show SMILES CC(O)(CO)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H29N5O2/c1-27(34,19-33)21-11-12-25(28-18-21)31-13-15-32(16-14-31)26-23-10-6-5-9-22(23)24(29-30-26)17-20-7-3-2-4-8-20/h2-12,18,33-34H,13-17,19H2,1H3
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n/an/a 136n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268703
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2occc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-18-8-13-32-21(18)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a 139n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269083
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES NC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N6O/c26-24(32)19-10-11-23(27-17-19)30-12-14-31(15-13-30)25-21-9-5-4-8-20(21)22(28-29-25)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,26,32)
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n/an/a 149n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268550
PNG
(6-[4-(4-Benzylphthalazin-1-yl)[1,4]diazepan-1-yl]n...)
Show SMILES N#Cc1ccc(nc1)N1CCCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N6/c27-18-21-11-12-25(28-19-21)31-13-6-14-32(16-15-31)26-23-10-5-4-9-22(23)24(29-30-26)17-20-7-2-1-3-8-20/h1-5,7-12,19H,6,13-17H2
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n/an/a 153n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268548
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES COC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C27H24N6O2/c1-35-27(34)21-9-6-19(7-10-21)16-24-22-4-2-3-5-23(22)26(31-30-24)33-14-12-32(13-15-33)25-11-8-20(17-28)18-29-25/h2-11,18H,12-16H2,1H3
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n/an/a 165n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269083
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES NC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N6O/c26-24(32)19-10-11-23(27-17-19)30-12-14-31(15-13-30)25-21-9-5-4-8-20(21)22(28-29-25)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,26,32)
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n/an/a 173n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268611
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 180n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268547
PNG
(6-{4-[4-(4-Trifluoromethylbenzyl)phthalazin-1-yl]p...)
Show SMILES FC(F)(F)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21F3N6/c27-26(28,29)20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(33-32-23)35-13-11-34(12-14-35)24-10-7-19(16-30)17-31-24/h1-10,17H,11-15H2
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n/an/a 185n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269114
PNG
(CHEMBL498457 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES OCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H25N5O/c31-18-20-10-11-24(26-17-20)29-12-14-30(15-13-29)25-22-9-5-4-8-21(22)23(27-28-25)16-19-6-2-1-3-7-19/h1-11,17,31H,12-16,18H2
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n/an/a 187n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269111
PNG
(CHEMBL523255 | N-{6-[4-(4-Benzylphthalazin-1-yl)pi...)
Show SMILES CC(=O)NCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H28N6O/c1-20(34)28-18-22-11-12-26(29-19-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)17-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3,(H,28,34)
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n/an/a 196n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268612
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268550
PNG
(6-[4-(4-Benzylphthalazin-1-yl)[1,4]diazepan-1-yl]n...)
Show SMILES N#Cc1ccc(nc1)N1CCCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N6/c27-18-21-11-12-25(28-19-21)31-13-6-14-32(16-15-31)26-23-10-5-4-9-22(23)24(29-30-26)17-20-7-2-1-3-8-20/h1-5,7-12,19H,6,13-17H2
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n/an/a 210n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268703
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2occc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-18-8-13-32-21(18)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a 212n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268611
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 217n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268312
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES CC(O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H27N5O/c1-19(32)21-11-12-25(27-18-21)30-13-15-31(16-14-30)26-23-10-6-5-9-22(23)24(28-29-26)17-20-7-3-2-4-8-20/h2-12,18-19,32H,13-17H2,1H3
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n/an/a 222n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268547
PNG
(6-{4-[4-(4-Trifluoromethylbenzyl)phthalazin-1-yl]p...)
Show SMILES FC(F)(F)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21F3N6/c27-26(28,29)20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(33-32-23)35-13-11-34(12-14-35)24-10-7-19(16-30)17-31-24/h1-10,17H,11-15H2
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n/an/a 226n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268703
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2occc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-18-8-13-32-21(18)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a 230n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268610
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 244n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269085
PNG
(CHEMBL495877 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES CN(C)Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-31(2)20-22-12-13-26(28-19-22)32-14-16-33(17-15-32)27-24-11-7-6-10-23(24)25(29-30-27)18-21-8-4-3-5-9-21/h3-13,19H,14-18,20H2,1-2H3
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n/an/a 246n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268495
PNG
(6-{4-[4-(4-Cyanobenzyl)phthalazin-1-yl]piperazin-1...)
Show SMILES N#Cc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21N7/c27-16-20-7-5-19(6-8-20)15-24-22-3-1-2-4-23(22)26(31-30-24)33-13-11-32(12-14-33)25-10-9-21(17-28)18-29-25/h1-10,18H,11-15H2
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n/an/a 256n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269041
PNG
(1-Benzyl-4-(4-pyridin-2-yl-piperazin-1-yl)phthalaz...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C24H23N5/c1-2-8-19(9-3-1)18-22-20-10-4-5-11-21(20)24(27-26-22)29-16-14-28(15-17-29)23-12-6-7-13-25-23/h1-13H,14-18H2
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n/an/a 258n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268548
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES COC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C27H24N6O2/c1-35-27(34)21-9-6-19(7-10-21)16-24-22-4-2-3-5-23(22)26(31-30-24)33-14-12-32(13-15-33)25-11-8-20(17-28)18-29-25/h2-11,18H,12-16H2,1H3
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n/an/a 265n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269085
PNG
(CHEMBL495877 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES CN(C)Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-31(2)20-22-12-13-26(28-19-22)32-14-16-33(17-15-32)27-24-11-7-6-10-23(24)25(29-30-27)18-21-8-4-3-5-9-21/h3-13,19H,14-18,20H2,1-2H3
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n/an/a 287n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269084
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyrid...)
Show SMILES NS(=O)(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C24H24N6O2S/c25-33(31,32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,25,31,32)
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n/an/a 306n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269111
PNG
(CHEMBL523255 | N-{6-[4-(4-Benzylphthalazin-1-yl)pi...)
Show SMILES CC(=O)NCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H28N6O/c1-20(34)28-18-22-11-12-26(29-19-22)32-13-15-33(16-14-32)27-24-10-6-5-9-23(24)25(30-31-27)17-21-7-3-2-4-8-21/h2-12,19H,13-18H2,1H3,(H,28,34)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268314
PNG
(1-{6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]py...)
Show SMILES OC1(CC1)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H27N5O/c33-27(12-13-27)21-10-11-25(28-19-21)31-14-16-32(17-15-31)26-23-9-5-4-8-22(23)24(29-30-26)18-20-6-2-1-3-7-20/h1-11,19,33H,12-18H2
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n/an/a 345n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268547
PNG
(6-{4-[4-(4-Trifluoromethylbenzyl)phthalazin-1-yl]p...)
Show SMILES FC(F)(F)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21F3N6/c27-26(28,29)20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(33-32-23)35-13-11-34(12-14-35)24-10-7-19(16-30)17-31-24/h1-10,17H,11-15H2
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n/an/a 366n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269114
PNG
(CHEMBL498457 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES OCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H25N5O/c31-18-20-10-11-24(26-17-20)29-12-14-30(15-13-29)25-22-9-5-4-8-21(22)23(27-28-25)16-19-6-2-1-3-7-19/h1-11,17,31H,12-16,18H2
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n/an/a 374n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268663
PNG
(4-(1-Benzyl-1H-indol-3-yl)-3,4,5,6-tetrahydro-2H-[...)
Show SMILES N#Cc1ccc(nc1)N1CCC(CC1)c1cn(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N4/c27-16-21-10-11-26(28-17-21)29-14-12-22(13-15-29)24-19-30(18-20-6-2-1-3-7-20)25-9-5-4-8-23(24)25/h1-11,17,19,22H,12-15,18H2
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n/an/a 382n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268663
PNG
(4-(1-Benzyl-1H-indol-3-yl)-3,4,5,6-tetrahydro-2H-[...)
Show SMILES N#Cc1ccc(nc1)N1CCC(CC1)c1cn(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N4/c27-16-21-10-11-26(28-17-21)29-14-12-22(13-15-29)24-19-30(18-20-6-2-1-3-7-20)25-9-5-4-8-23(24)25/h1-11,17,19,22H,12-15,18H2
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n/an/a 386n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268550
PNG
(6-[4-(4-Benzylphthalazin-1-yl)[1,4]diazepan-1-yl]n...)
Show SMILES N#Cc1ccc(nc1)N1CCCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N6/c27-18-21-11-12-25(28-19-21)31-13-6-14-32(16-15-31)26-23-10-5-4-9-22(23)24(29-30-26)17-20-7-2-1-3-8-20/h1-5,7-12,19H,6,13-17H2
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n/an/a 391n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268663
PNG
(4-(1-Benzyl-1H-indol-3-yl)-3,4,5,6-tetrahydro-2H-[...)
Show SMILES N#Cc1ccc(nc1)N1CCC(CC1)c1cn(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N4/c27-16-21-10-11-26(28-17-21)29-14-12-22(13-15-29)24-19-30(18-20-6-2-1-3-7-20)25-9-5-4-8-23(24)25/h1-11,17,19,22H,12-15,18H2
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n/an/a 401n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269040
PNG
(1-Benzyl-4-(4-phenylpiperazin-1-yl)phthalazine | C...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N4/c1-3-9-20(10-4-1)19-24-22-13-7-8-14-23(22)25(27-26-24)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2
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n/an/a 414n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269114
PNG
(CHEMBL498457 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES OCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H25N5O/c31-18-20-10-11-24(26-17-20)29-12-14-30(15-13-29)25-22-9-5-4-8-21(22)23(27-28-25)16-19-6-2-1-3-7-19/h1-11,17,31H,12-16,18H2
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n/an/a 484n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268494
PNG
(6-{4-[4-(4-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21ClN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 498n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269041
PNG
(1-Benzyl-4-(4-pyridin-2-yl-piperazin-1-yl)phthalaz...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C24H23N5/c1-2-8-19(9-3-1)18-22-20-10-4-5-11-21(20)24(27-26-22)29-16-14-28(15-17-29)23-12-6-7-13-25-23/h1-13H,14-18H2
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n/an/a 643n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269085
PNG
(CHEMBL495877 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES CN(C)Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H30N6/c1-31(2)20-22-12-13-26(28-19-22)32-14-16-33(17-15-32)27-24-11-7-6-10-23(24)25(29-30-27)18-21-8-4-3-5-9-21/h3-13,19H,14-18,20H2,1-2H3
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n/an/a 654n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268375
PNG
(1-Pyridin-4-ylmethyl-4-(4-pyridin-2-ylpiperazin-1-...)
Show SMILES C(c1ccncc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C23H22N6/c1-2-6-20-19(5-1)21(17-18-8-11-24-12-9-18)26-27-23(20)29-15-13-28(14-16-29)22-7-3-4-10-25-22/h1-12H,13-17H2
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n/an/a 690n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268493
PNG
(6-{4-[4-(3-Chlorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Clc1cccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)c1
Show InChI InChI=1S/C25H21ClN6/c26-20-5-3-4-18(14-20)15-23-21-6-1-2-7-22(21)25(30-29-23)32-12-10-31(11-13-32)24-9-8-19(16-27)17-28-24/h1-9,14,17H,10-13,15H2
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n/an/a 693n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268705
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2[nH]cnc12
Show InChI InChI=1S/C22H20F3N7/c23-22(24,25)16-6-7-18(26-13-16)31-8-10-32(11-9-31)21-20-19(27-14-28-20)17(29-30-21)12-15-4-2-1-3-5-15/h1-7,13-14H,8-12H2,(H,27,28)
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n/an/a 724n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269083
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES NC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N6O/c26-24(32)19-10-11-23(27-17-19)30-12-14-31(15-13-30)25-21-9-5-4-8-20(21)22(28-29-25)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,26,32)
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n/an/a 724n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268609
PNG
(6-[(S)-4-(4-Benzylphthalazin-1-yl)-2-methylpiperaz...)
Show SMILES C[C@H]1CN(CCN1c1ccc(cn1)C#N)c1nnc(Cc2ccccc2)c2ccccc12 |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(13-14-32(19)25-12-11-21(16-27)17-28-25)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m0/s1
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n/an/a 735n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268611
PNG
(6-[(R)-4-(4-Benzylphthalazin-1-yl)-3-methylpiperaz...)
Show SMILES C[C@@H]1CN(CCN1c1nnc(Cc2ccccc2)c2ccccc12)c1ccc(cn1)C#N |r|
Show InChI InChI=1S/C26H24N6/c1-19-18-31(25-12-11-21(16-27)17-28-25)13-14-32(19)26-23-10-6-5-9-22(23)24(29-30-26)15-20-7-3-2-4-8-20/h2-12,17,19H,13-15,18H2,1H3/t19-/m1/s1
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n/an/a 738n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269041
PNG
(1-Benzyl-4-(4-pyridin-2-yl-piperazin-1-yl)phthalaz...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C24H23N5/c1-2-8-19(9-3-1)18-22-20-10-4-5-11-21(20)24(27-26-22)29-16-14-28(15-17-29)23-12-6-7-13-25-23/h1-13H,14-18H2
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n/an/a 772n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269082
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22N6/c26-17-20-10-11-24(27-18-20)30-12-14-31(15-13-30)25-22-9-5-4-8-21(22)23(28-29-25)16-19-6-2-1-3-7-19/h1-11,18H,12-16H2
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n/an/a 821n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268661
PNG
(6-[4-(1-Benzylisoquinolin-4-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1cnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2
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n/an/a 910n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269084
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]pyrid...)
Show SMILES NS(=O)(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C24H24N6O2S/c25-33(31,32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H2,25,31,32)
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n/an/a 919n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268492
PNG
(6-{4-[4-(4-Fluorobenzyl)phthalazin-1-yl]piperazin-...)
Show SMILES Fc1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C25H21FN6/c26-20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(30-29-23)32-13-11-31(12-14-32)24-10-7-19(16-27)17-28-24/h1-10,17H,11-15H2
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n/an/a 975n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269040
PNG
(1-Benzyl-4-(4-phenylpiperazin-1-yl)phthalazine | C...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N4/c1-3-9-20(10-4-1)19-24-22-13-7-8-14-23(22)25(27-26-24)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2
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n/an/a 1.10E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268547
PNG
(6-{4-[4-(4-Trifluoromethylbenzyl)phthalazin-1-yl]p...)
Show SMILES FC(F)(F)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H21F3N6/c27-26(28,29)20-8-5-18(6-9-20)15-23-21-3-1-2-4-22(21)25(33-32-23)35-13-11-34(12-14-35)24-10-7-19(16-30)17-31-24/h1-10,17H,11-15H2
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n/an/a 1.24E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269041
PNG
(1-Benzyl-4-(4-pyridin-2-yl-piperazin-1-yl)phthalaz...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C24H23N5/c1-2-8-19(9-3-1)18-22-20-10-4-5-11-21(20)24(27-26-22)29-16-14-28(15-17-29)23-12-6-7-13-25-23/h1-13H,14-18H2
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n/an/a 1.24E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269042
PNG
(1-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H22F3N5/c26-25(27,28)19-10-11-23(29-17-19)32-12-14-33(15-13-32)24-21-9-5-4-8-20(21)22(30-31-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2
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n/an/a 1.33E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268662
PNG
(6-[4-(4-Benzylisoquinolin-1-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1ncc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-25(28-18-21)30-12-14-31(15-13-30)26-24-9-5-4-8-23(24)22(19-29-26)16-20-6-2-1-3-7-20/h1-11,18-19H,12-16H2
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n/an/a 1.43E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268663
PNG
(4-(1-Benzyl-1H-indol-3-yl)-3,4,5,6-tetrahydro-2H-[...)
Show SMILES N#Cc1ccc(nc1)N1CCC(CC1)c1cn(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N4/c27-16-21-10-11-26(28-17-21)29-14-12-22(13-15-29)24-19-30(18-20-6-2-1-3-7-20)25-9-5-4-8-23(24)25/h1-11,17,19,22H,12-15,18H2
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n/an/a 1.51E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268705
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2[nH]cnc12
Show InChI InChI=1S/C22H20F3N7/c23-22(24,25)16-6-7-18(26-13-16)31-8-10-32(11-9-31)21-20-19(27-14-28-20)17(29-30-21)12-15-4-2-1-3-5-15/h1-7,13-14H,8-12H2,(H,27,28)
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n/an/a 1.55E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268550
PNG
(6-[4-(4-Benzylphthalazin-1-yl)[1,4]diazepan-1-yl]n...)
Show SMILES N#Cc1ccc(nc1)N1CCCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H24N6/c27-18-21-11-12-25(28-19-21)31-13-6-14-32(16-15-31)26-23-10-5-4-9-22(23)24(29-30-26)17-20-7-2-1-3-8-20/h1-5,7-12,19H,6,13-17H2
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n/an/a 1.63E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269113
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES OC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32)
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n/an/a 1.64E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268704
PNG
(4-Benzyl-7-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccoc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-21-18(8-13-32-21)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a 1.80E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269040
PNG
(1-Benzyl-4-(4-phenylpiperazin-1-yl)phthalazine | C...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N4/c1-3-9-20(10-4-1)19-24-22-13-7-8-14-23(22)25(27-26-24)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2
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n/an/a 2.25E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269113
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES OC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32)
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n/an/a 2.26E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269114
PNG
(CHEMBL498457 | {6-[4-(4-Benzylphthalazin-1-yl)pipe...)
Show SMILES OCc1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H25N5O/c31-18-20-10-11-24(26-17-20)29-12-14-30(15-13-29)25-22-9-5-4-8-21(22)23(27-28-25)16-19-6-2-1-3-7-19/h1-11,17,31H,12-16,18H2
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n/an/a 2.45E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268661
PNG
(6-[4-(1-Benzylisoquinolin-4-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1cnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2
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n/an/a 2.50E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268703
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2occc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-18-8-13-32-21(18)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a 2.56E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269113
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES OC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32)
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n/an/a 2.67E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268548
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES COC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C27H24N6O2/c1-35-27(34)21-9-6-19(7-10-21)16-24-22-4-2-3-5-23(22)26(31-30-24)33-14-12-32(13-15-33)25-11-8-20(17-28)18-29-25/h2-11,18H,12-16H2,1H3
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n/an/a 2.93E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268662
PNG
(6-[4-(4-Benzylisoquinolin-1-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1ncc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-25(28-18-21)30-12-14-31(15-13-30)26-24-9-5-4-8-23(24)22(19-29-26)16-20-6-2-1-3-7-20/h1-11,18-19H,12-16H2
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n/an/a 2.99E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268375
PNG
(1-Pyridin-4-ylmethyl-4-(4-pyridin-2-ylpiperazin-1-...)
Show SMILES C(c1ccncc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C23H22N6/c1-2-6-20-19(5-1)21(17-18-8-11-24-12-9-18)26-27-23(20)29-15-13-28(14-16-29)22-7-3-4-10-25-22/h1-12H,13-17H2
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n/an/a 3.69E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268660
PNG
(4-[1-(4-Benzylphthalazin-1-yl)piperidin-4-yl]benzo...)
Show SMILES N#Cc1ccc(cc1)C1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H24N4/c28-19-21-10-12-22(13-11-21)23-14-16-31(17-15-23)27-25-9-5-4-8-24(25)26(29-30-27)18-20-6-2-1-3-7-20/h1-13,23H,14-18H2
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n/an/a 3.78E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50269040
PNG
(1-Benzyl-4-(4-phenylpiperazin-1-yl)phthalazine | C...)
Show SMILES C(c1ccccc1)c1nnc(N2CCN(CC2)c2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H24N4/c1-3-9-20(10-4-1)19-24-22-13-7-8-14-23(22)25(27-26-24)29-17-15-28(16-18-29)21-11-5-2-6-12-21/h1-14H,15-19H2
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n/an/a 4.24E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268375
PNG
(1-Pyridin-4-ylmethyl-4-(4-pyridin-2-ylpiperazin-1-...)
Show SMILES C(c1ccncc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C23H22N6/c1-2-6-20-19(5-1)21(17-18-8-11-24-12-9-18)26-27-23(20)29-15-13-28(14-16-29)22-7-3-4-10-25-22/h1-12H,13-17H2
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n/an/a 4.49E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268549
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES OC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H22N6O2/c27-16-19-7-10-24(28-17-19)31-11-13-32(14-12-31)25-22-4-2-1-3-21(22)23(29-30-25)15-18-5-8-20(9-6-18)26(33)34/h1-10,17H,11-15H2,(H,33,34)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268705
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2[nH]cnc12
Show InChI InChI=1S/C22H20F3N7/c23-22(24,25)16-6-7-18(26-13-16)31-8-10-32(11-9-31)21-20-19(27-14-28-20)17(29-30-21)12-15-4-2-1-3-5-15/h1-7,13-14H,8-12H2,(H,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268549
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES OC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H22N6O2/c27-16-19-7-10-24(28-17-19)31-11-13-32(14-12-31)25-22-4-2-1-3-21(22)23(29-30-25)15-18-5-8-20(9-6-18)26(33)34/h1-10,17H,11-15H2,(H,33,34)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268548
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES COC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C27H24N6O2/c1-35-27(34)21-9-6-19(7-10-21)16-24-22-4-2-3-5-23(22)26(31-30-24)33-14-12-32(13-15-33)25-11-8-20(17-28)18-29-25/h2-11,18H,12-16H2,1H3
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268661
PNG
(6-[4-(1-Benzylisoquinolin-4-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1cnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268705
PNG
(7-Benzyl-4-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2[nH]cnc12
Show InChI InChI=1S/C22H20F3N7/c23-22(24,25)16-6-7-18(26-13-16)31-8-10-32(11-9-31)21-20-19(27-14-28-20)17(29-30-21)12-15-4-2-1-3-5-15/h1-7,13-14H,8-12H2,(H,27,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268549
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES OC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H22N6O2/c27-16-19-7-10-24(28-17-19)31-11-13-32(14-12-31)25-22-4-2-1-3-21(22)23(29-30-25)15-18-5-8-20(9-6-18)26(33)34/h1-10,17H,11-15H2,(H,33,34)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluor...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268549
PNG
(4-{4-[4-(5-Cyanopyridin-2-yl)piperazin-1-yl]phthal...)
Show SMILES OC(=O)c1ccc(Cc2nnc(N3CCN(CC3)c3ccc(cn3)C#N)c3ccccc23)cc1
Show InChI InChI=1S/C26H22N6O2/c27-16-19-7-10-24(28-17-19)31-11-13-32(14-12-31)25-22-4-2-1-3-21(22)23(29-30-25)15-18-5-8-20(9-6-18)26(33)34/h1-10,17H,11-15H2,(H,33,34)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268375
PNG
(1-Pyridin-4-ylmethyl-4-(4-pyridin-2-ylpiperazin-1-...)
Show SMILES C(c1ccncc1)c1nnc(N2CCN(CC2)c2ccccn2)c2ccccc12
Show InChI InChI=1S/C23H22N6/c1-2-6-20-19(5-1)21(17-18-8-11-24-12-9-18)26-27-23(20)29-15-13-28(14-16-29)22-7-3-4-10-25-22/h1-12H,13-17H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268660
PNG
(4-[1-(4-Benzylphthalazin-1-yl)piperidin-4-yl]benzo...)
Show SMILES N#Cc1ccc(cc1)C1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H24N4/c28-19-21-10-12-22(13-11-21)23-14-16-31(17-15-23)27-25-9-5-4-8-24(25)26(29-30-27)18-20-6-2-1-3-7-20/h1-13,23H,14-18H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268661
PNG
(6-[4-(1-Benzylisoquinolin-4-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1cnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-26(29-18-21)31-14-12-30(13-15-31)25-19-28-24(16-20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-11,18-19H,12-16H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268662
PNG
(6-[4-(4-Benzylisoquinolin-1-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1ncc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-25(28-18-21)30-12-14-31(15-13-30)26-24-9-5-4-8-23(24)22(19-29-26)16-20-6-2-1-3-7-20/h1-11,18-19H,12-16H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50269113
PNG
(6-[4-(4-Benzylphthalazin-1-yl)piperazin-1-yl]nicot...)
Show SMILES OC(=O)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C25H23N5O2/c31-25(32)19-10-11-23(26-17-19)29-12-14-30(15-13-29)24-21-9-5-4-8-20(21)22(27-28-24)16-18-6-2-1-3-7-18/h1-11,17H,12-16H2,(H,31,32)
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268660
PNG
(4-[1-(4-Benzylphthalazin-1-yl)piperidin-4-yl]benzo...)
Show SMILES N#Cc1ccc(cc1)C1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H24N4/c28-19-21-10-12-22(13-11-21)23-14-16-31(17-15-23)27-25-9-5-4-8-24(25)26(29-30-27)18-20-6-2-1-3-7-20/h1-13,23H,14-18H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268660
PNG
(4-[1-(4-Benzylphthalazin-1-yl)piperidin-4-yl]benzo...)
Show SMILES N#Cc1ccc(cc1)C1CCN(CC1)c1nnc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C27H24N4/c28-19-21-10-12-22(13-11-21)23-14-16-31(17-15-23)27-25-9-5-4-8-24(25)26(29-30-27)18-20-6-2-1-3-7-20/h1-13,23H,14-18H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268704
PNG
(4-Benzyl-7-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccoc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-21-18(8-13-32-21)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mous...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268662
PNG
(6-[4-(4-Benzylisoquinolin-1-yl)piperazin-1-yl]nico...)
Show SMILES N#Cc1ccc(nc1)N1CCN(CC1)c1ncc(Cc2ccccc2)c2ccccc12
Show InChI InChI=1S/C26H23N5/c27-17-21-10-11-25(28-18-21)30-12-14-31(15-13-30)26-24-9-5-4-8-23(24)22(19-29-26)16-20-6-2-1-3-7-20/h1-11,18-19H,12-16H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))
BDBM50268704
PNG
(4-Benzyl-7-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccoc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-21-18(8-13-32-21)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from huma...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
Smoothened homolog


(Mus musculus)
BDBM50268704
PNG
(4-Benzyl-7-[4-(5-trifluoromethylpyridin-2-yl)piper...)
Show SMILES FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1nnc(Cc2ccccc2)c2ccoc12
Show InChI InChI=1S/C23H20F3N5O/c24-23(25,26)17-6-7-20(27-15-17)30-9-11-31(12-10-30)22-21-18(8-13-32-21)19(28-29-22)14-16-4-2-1-3-5-16/h1-8,13,15H,9-12,14H2
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n/an/a>5.00E+3n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 25 nM 3-chloro-4,7-difluo...


J Med Chem 52: 3954-68 (2009)


Article DOI: 10.1021/jm900309j
BindingDB Entry DOI: 10.7270/Q2CN73T7
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%