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PubMed code 19284751

Compile data set for download or QSAR
Found 26 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
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 300n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.10E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 6.40E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 7.00E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 8.80E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.30E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 2.00E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using DEF substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using DEF substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 3.90E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 5.20E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 5.40E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 5.80E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 6.20E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a 6.40E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 7.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a 8.50E+4n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50134931
PNG
(5-(7-Chloro-quinolin-4-ylamino)-2-diethylaminometh...)
Show SMILES CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-5-7-16(12-20(14)25)23-18-9-10-22-19-11-15(21)6-8-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Activation of human CYP3A4 using DEF substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50247629
PNG
(CHEMBL453384 | N-(3-((tert-butylamino)methyl)-4-fl...)
Show SMILES CC(C)(C)NCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F
Show InChI InChI=1S/C20H21ClFN3/c1-20(2,3)24-12-13-10-15(5-7-17(13)22)25-18-8-9-23-19-11-14(21)4-6-16(18)19/h4-11,24H,12H2,1-3H3,(H,23,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Activation of human CYP3A4 using DEF substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50056190
PNG
(4-(7-Chloro-quinolin-4-ylamino)-2-ethylaminomethyl...)
Show SMILES CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C18H18ClN3O/c1-2-20-11-12-9-14(4-6-18(12)23)22-16-7-8-21-17-10-13(19)3-5-15(16)17/h3-10,20,23H,2,11H2,1H3,(H,21,22)
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n/an/a 1.00E+5n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using PPR substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50041457
PNG
(4-[(7-chloroquinolin-4-yl)amino]-2-[(diethylamino)...)
Show SMILES CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
Show InChI InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Liverpool

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4 using PPR substrate

J Med Chem 52: 1828-44 (2009)


Article DOI: 10.1021/jm8012757
BindingDB Entry DOI: 10.7270/Q21Z45C3
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%