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PubMed code 27548392

Compile data set for download or QSAR
Found 76 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
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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 7n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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 7n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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 22n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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 32n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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 40n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]-(S)-7-(2-chloro-3-(trifluoromethyl)benzyl)-6-methyl-3-(pyrazin-2-yl)-6,7-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8(5H)-one from re...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254127
PNG
(US10112937, Example 1 | US10150765, Example 1 | US...)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccccn2)c1Cl
Show InChI InChI=1S/C19H14ClF3N4O/c20-17-12(4-3-5-13(17)19(21,22)23)18(28)26-9-7-15-14(10-26)25-11-27(15)16-6-1-2-8-24-16/h1-6,8,11H,7,9-10H2
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n/an/a 4n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254134
PNG
(US10112937, Example 12 | US10150765, Example 12 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ccccc1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C21H17ClF3N3O/c1-13-19-17(28(12-26-19)14-6-3-2-4-7-14)10-11-27(13)20(29)15-8-5-9-16(18(15)22)21(23,24)25/h2-9,12-13H,10-11H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50193124
PNG
(CHEMBL318663)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 |t:3,6|
Show InChI InChI=1S/C18H21N5/c1-18(2)22-16(19)21-17(20)23(18)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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n/an/a 7.40n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as reduction in 4-OH-midazolam formation by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254143
PNG
(US10112937, Example 21 | US10150765, Example 21 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ncccc1F)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-17-15(29(10-27-17)18-14(22)6-3-8-26-18)7-9-28(11)19(30)12-4-2-5-13(16(12)21)20(23,24)25/h2-6,8,10-11H,7,9H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254132
PNG
(US10112937, Example 6 | US10150765, Example 6 | US...)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncn3-c2cnccn2)c1Cl
Show InChI InChI=1S/C18H13ClF3N5O/c19-16-11(2-1-3-12(16)18(20,21)22)17(28)26-7-4-14-13(9-26)25-10-27(14)15-8-23-5-6-24-15/h1-3,5-6,8,10H,4,7,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50193124
PNG
(CHEMBL318663)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 |t:3,6|
Show InChI InChI=1S/C18H21N5/c1-18(2)22-16(19)21-17(20)23(18)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
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n/an/a 9.10n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as reduction in 1-OH-midazolam formation by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254144
PNG
(US10112937, Example 22 | US10150765, Example 22 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254128
PNG
(US10112937, Example 2 | US10150765, Example 2 | US...)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccccc2)c1Cl
Show InChI InChI=1S/C20H15ClF3N3O/c21-18-14(7-4-8-15(18)20(22,23)24)19(28)26-10-9-17-16(11-26)25-12-27(17)13-5-2-1-3-6-13/h1-8,12H,9-11H2
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n/an/a 12n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254133
PNG
(US9464084, 11)
Show SMILES CC1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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n/an/a 15n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254407
PNG
(US10112937, Example 315 | US10150765, Example 315 ...)
Show SMILES Fc1ccc(nc1)-n1cnc2CN(CCc12)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H13ClF4N4O/c20-17-12(2-1-3-13(17)19(22,23)24)18(29)27-7-6-15-14(9-27)26-10-28(15)16-5-4-11(21)8-25-16/h1-5,8,10H,6-7,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254145
PNG
(US10112937, Example 23 | US10150765, Example 23 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-16-14(28(10-26-16)18-24-7-3-8-25-18)6-9-27(11)17(29)12-4-2-5-13(15(12)20)19(21,22)23/h2-5,7-8,10-11H,6,9H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254139
PNG
(US10112937, Example 17 | US10150765, Example 17 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant mouse P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254135
PNG
(US10112937, Example 13 | US10150765, Example 13 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-17-14(28(10-26-17)15-9-24-6-7-25-15)5-8-27(11)18(29)12-3-2-4-13(16(12)20)19(21,22)23/h2-4,6-7,9-11H,5,8H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254140
PNG
(US10112937, Example 18 | US10150765, Example 18 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254129
PNG
(US10112937, Example 3 | US10150765, Example 3 | US...)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccccc2)c1Cl
Show InChI InChI=1S/C19H15Cl2N3O/c20-15-8-4-7-14(18(15)21)19(25)23-10-9-17-16(11-23)22-12-24(17)13-5-2-1-3-6-13/h1-8,12H,9-11H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated human PBMC assessed as inhibition of Bz-ATP-induced IL-1beta release incubated for 30 mins aft...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254145
PNG
(US10112937, Example 23 | US10150765, Example 23 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ncccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-16-14(28(10-26-16)18-24-7-3-8-25-18)6-9-27(11)17(29)12-4-2-5-13(15(12)20)19(21,22)23/h2-5,7-8,10-11H,6,9H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254404
PNG
(US10112937, Example 312 | US10150765, Example 312 ...)
Show SMILES Cc1c(cccc1C(F)(F)F)C(=O)N1CCc2c(C1)ncn2-c1ccc(F)cn1
Show InChI InChI=1S/C20H16F4N4O/c1-12-14(3-2-4-15(12)20(22,23)24)19(29)27-8-7-17-16(10-27)26-11-28(17)18-6-5-13(21)9-25-18/h2-6,9,11H,7-8,10H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Mus musculus)		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at P2X7 receptor in LPS-stimulated mouse whole blood assessed as inhibition of Bz-ATP-induced IL-1beta release incubated for 30 m...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254139
PNG
(US10112937, Example 17 | US10150765, Example 17 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254133
PNG
(US9464084, 11)
Show SMILES CC1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254127
PNG
(US10112937, Example 1 | US10150765, Example 1 | US...)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccccn2)c1Cl
Show InChI InChI=1S/C19H14ClF3N4O/c20-17-12(4-3-5-13(17)19(21,22)23)18(28)26-9-7-15-14(10-26)25-11-27(15)16-6-1-2-8-24-16/h1-6,8,11H,7,9-10H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254134
PNG
(US10112937, Example 12 | US10150765, Example 12 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ccccc1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C21H17ClF3N3O/c1-13-19-17(28(12-26-19)14-6-3-2-4-7-14)10-11-27(13)20(29)15-8-5-9-16(18(15)22)21(23,24)25/h2-9,12-13H,10-11H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254405
PNG
(US10112937, Example 313 | US10150765, Example 313 ...)
Show SMILES Fc1ccc(nc1)-n1cnc2CN(CCc12)C(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H13Cl2FN4O/c19-11-1-3-13(14(20)7-11)18(26)24-6-5-16-15(9-24)23-10-25(16)17-4-2-12(21)8-22-17/h1-4,7-8,10H,5-6,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254140
PNG
(US10112937, Example 18 | US10150765, Example 18 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254135
PNG
(US10112937, Example 13 | US10150765, Example 13 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1cnccn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H15ClF3N5O/c1-11-17-14(28(10-26-17)15-9-24-6-7-25-15)5-8-27(11)18(29)12-3-2-4-13(16(12)20)19(21,22)23/h2-4,6-7,9-11H,5,8H2,1H3
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n/an/a 1.23E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254132
PNG
(US10112937, Example 6 | US10150765, Example 6 | US...)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncn3-c2cnccn2)c1Cl
Show InChI InChI=1S/C18H13ClF3N5O/c19-16-11(2-1-3-12(16)18(20,21)22)17(28)26-7-4-14-13(9-26)25-10-27(14)15-8-23-5-6-24-15/h1-3,5-6,8,10H,4,7,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 15 mins by HPLC analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as reduction in 1-OH-midazolam formation by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254143
PNG
(US10112937, Example 21 | US10150765, Example 21 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ncccc1F)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-17-15(29(10-27-17)18-14(22)6-3-8-26-18)7-9-28(11)19(30)12-4-2-5-13(16(12)21)20(23,24)25/h2-6,8,10-11H,7,9H2,1H3
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n/an/a 2.32E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254407
PNG
(US10112937, Example 315 | US10150765, Example 315 ...)
Show SMILES Fc1ccc(nc1)-n1cnc2CN(CCc12)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H13ClF4N4O/c20-17-12(2-1-3-13(17)19(22,23)24)18(29)27-7-6-15-14(9-27)26-10-28(15)16-5-4-11(21)8-25-16/h1-5,8,10H,6-7,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254128
PNG
(US10112937, Example 2 | US10150765, Example 2 | US...)
Show SMILES FC(F)(F)c1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccccc2)c1Cl
Show InChI InChI=1S/C20H15ClF3N3O/c21-18-14(7-4-8-15(18)20(22,23)24)19(28)26-10-9-17-16(11-26)25-12-27(17)13-5-2-1-3-6-13/h1-8,12H,9-11H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Homo sapiens (Human))		BDBM254406
PNG
(US10112937, Example 314 | US10150765, Example 314 ...)
Show SMILES Fc1ccc(nc1)-n1cnc2CN(CCc12)C(=O)c1cccc(c1F)C(F)(F)F
Show InChI InChI=1S/C19H13F5N4O/c20-11-4-5-16(25-8-11)28-10-26-14-9-27(7-6-15(14)28)18(29)12-2-1-3-13(17(12)21)19(22,23)24/h1-5,8,10H,6-7,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant human P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubate...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254144
PNG
(US10112937, Example 22 | US10150765, Example 22 | ...)
Show SMILES CC1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3
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n/an/a 3.83E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254129
PNG
(US10112937, Example 3 | US10150765, Example 3 | US...)
Show SMILES Clc1cccc(C(=O)N2CCc3c(C2)ncn3-c2ccccc2)c1Cl
Show InChI InChI=1S/C19H15Cl2N3O/c20-15-8-4-7-14(18(15)21)19(25)23-10-9-17-16(11-23)22-12-24(17)13-5-2-1-3-6-13/h1-8,12H,9-11H2
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n/an/a 4.01E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254404
PNG
(US10112937, Example 312 | US10150765, Example 312 ...)
Show SMILES Cc1c(cccc1C(F)(F)F)C(=O)N1CCc2c(C1)ncn2-c1ccc(F)cn1
Show InChI InChI=1S/C20H16F4N4O/c1-12-14(3-2-4-15(12)20(22,23)24)19(29)27-8-7-17-16(10-27)26-11-28(17)18-6-5-13(21)9-25-18/h2-6,9,11H,7-8,10H2,1H3
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n/an/a 4.87E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254406
PNG
(US10112937, Example 314 | US10150765, Example 314 ...)
Show SMILES Fc1ccc(nc1)-n1cnc2CN(CCc12)C(=O)c1cccc(c1F)C(F)(F)F
Show InChI InChI=1S/C19H13F5N4O/c20-11-4-5-16(25-8-11)28-10-26-14-9-27(7-6-15(14)28)18(29)12-2-1-3-13(17(12)21)19(22,23)24/h1-5,8,10H,6-7,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
P2X purinoceptor 7


(Rattus norvegicus (Rat))		BDBM254405
PNG
(US10112937, Example 313 | US10150765, Example 313 ...)
Show SMILES Fc1ccc(nc1)-n1cnc2CN(CCc12)C(=O)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C18H13Cl2FN4O/c19-11-1-3-13(14(20)7-11)18(26)24-6-5-16-15(9-24)23-10-25(16)17-4-2-12(21)8-22-17/h1-4,7-8,10H,5-6,9H2
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Antagonist activity at recombinant rat P2X7 receptor expressed in human 1321N1 cells assessed as inhibition of Bz-ATP-induced Ca2+ flux preincubated ...

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254296
PNG
(US10112937, Example 193 | US10150765, Example 193 ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ncc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C19H14ClF4N5O/c1-10-16-14(29(9-27-16)18-25-7-11(21)8-26-18)5-6-28(10)17(30)12-3-2-4-13(15(12)20)19(22,23)24/h2-4,7-10H,5-6H2,1H3/t10-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by competitive binding assay

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate assessed as reduction in 4-OH-midazolam formation by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by competitive binding assay

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254166
PNG
(US10112937, Example 46 | US10150765, Example 46 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cc1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C21H16ClF4N3O/c1-12-19-17(29(11-27-19)14-7-5-13(23)6-8-14)9-10-28(12)20(30)15-3-2-4-16(18(15)22)21(24,25)26/h2-8,11-12H,9-10H2,1H3/t12-/m1/s1
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Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by competitive binding assay

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM254160
PNG
(US10112937, Example 40 | US10150765, Example 40 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccc(F)cn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H15ClF4N4O/c1-11-18-15(29(10-27-18)16-6-5-12(22)9-26-16)7-8-28(11)19(30)13-3-2-4-14(17(13)21)20(23,24)25/h2-6,9-11H,7-8H2,1H3/t11-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate after 15 mins by LC/MS/MS analysis

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM254164
PNG
(US10112937, Example 44 | US10150765, Example 44 | ...)
Show SMILES C[C@H]1N(CCc2c1ncn2-c1ccccn1)C(=O)c1cccc(c1Cl)C(F)(F)F |r|
Show InChI InChI=1S/C20H16ClF3N4O/c1-12-18-15(28(11-26-18)16-7-2-3-9-25-16)8-10-27(12)19(29)13-5-4-6-14(17(13)21)20(22,23)24/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Janssen Pharmaceutical Research& Development, LLC

Curated by ChEMBL


Assay Description
Displacement of [3H]astemizole from human ERG expressed in HEK293 cells by competitive binding assay

J Med Chem 59: 8535-48 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00989
BindingDB Entry DOI: 10.7270/Q28K7C1M
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%