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Compile Data Set for Download or QSAR

Found 5952 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 1A'   
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 2C9


(Homo sapiens (human))
BDBM50114571
PNG
(CHEMBL3608915)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(F)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1F)c1ccccc1
Show InChI InChI=1S/C42H42F2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a 88n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50114572
PNG
(CHEMBL3608916)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(Cl)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1Cl)c1ccccc1
Show InChI InChI=1S/C42H42Cl2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a 116n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418549
PNG
(CHEMBL1319809)
Show SMILES COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1
Show InChI InChI=1S/C17H18N2O5S/c1-11-4-5-13(17(21)24-3)10-16(11)19-25(22,23)15-8-6-14(7-9-15)18-12(2)20/h4-10,19H,1-3H3,(H,18,20)
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n/an/an/an/a 251n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50114573
PNG
(CHEMBL3608920)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(C)(C)c2c1)c1ccccc1
Show InChI InChI=1S/C45H48N6O8/c1-45(2)33-25-29(46-39(52)35-17-11-23-50(35)41(54)37(48-43(56)58-3)27-13-7-5-8-14-27)19-21-31(33)32-22-20-30(26-34(32)45)47-40(53)36-18-12-24-51(36)42(55)38(49-44(57)59-4)28-15-9-6-10-16-28/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t35-,36-,37+,38+/m0/s1
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n/an/an/an/a 269n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50114574
PNG
(CHEMBL3608921)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(F)(F)c2c1)c1ccccc1
Show InChI InChI=1S/C43H42F2N6O8/c1-58-41(56)48-35(25-11-5-3-6-12-25)39(54)50-21-9-15-33(50)37(52)46-27-17-19-29-30-20-18-28(24-32(30)43(44,45)31(29)23-27)47-38(53)34-16-10-22-51(34)40(55)36(49-42(57)59-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a 277n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50114568
PNG
(CHEMBL3608913)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C(F)(F)F)c(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C44H42F6N6O8/c1-63-41(61)53-35(25-11-5-3-6-12-25)39(59)55-21-9-15-33(55)37(57)51-27-17-19-29(31(23-27)43(45,46)47)30-20-18-28(24-32(30)44(48,49)50)52-38(58)34-16-10-22-56(34)40(60)36(54-42(62)64-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a 660n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418554
PNG
(CHEMBL1784702)
Show SMILES COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1
Show InChI InChI=1S/C16H17NO4S/c1-11-4-8-14(9-5-11)22(19,20)17-15-10-13(16(18)21-3)7-6-12(15)2/h4-10,17H,1-3H3
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n/an/an/an/a 1.58E+3n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418556
PNG
(CHEMBL1450745)
Show SMILES COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1
Show InChI InChI=1S/C17H19NO6S/c1-11-5-6-12(17(19)24-4)9-14(11)18-25(20,21)13-7-8-15(22-2)16(10-13)23-3/h5-10,18H,1-4H3
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n/an/an/an/a 2.51E+3n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418553
PNG
(CHEMBL1784701)
Show SMILES COC(=O)c1ccc2OCCN(c2c1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C17H17NO5S/c1-12-3-6-14(7-4-12)24(20,21)18-9-10-23-16-8-5-13(11-15(16)18)17(19)22-2/h3-8,11H,9-10H2,1-2H3
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n/an/an/an/a 3.98E+3n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418555
PNG
(CHEMBL1386228)
Show SMILES COC(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C16H17NO5S/c1-11-4-5-12(16(18)22-3)10-15(11)17-23(19,20)14-8-6-13(21-2)7-9-14/h4-10,17H,1-3H3
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n/an/an/an/a 3.98E+3n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a 7.00E+3n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50275432
PNG
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)
Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1
Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19)
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n/an/an/an/a 1.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 18: 6093-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50448495
PNG
(CHEMBL3126836)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CN(Cc1ccccc1)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C41H47N5O5S/c1-43(2)52(49,50)42-39(47)28-14-16-33-36(18-28)45-25-41(40(48)46-29-19-30(46)24-44(23-29)22-26-10-6-4-7-11-26)21-35(41)34-20-31(51-3)15-17-32(34)38(45)37(33)27-12-8-5-9-13-27/h4,6-7,10-11,14-18,20,27,29-30,35H,5,8-9,12-13,19,21-25H2,1-3H3,(H,42,47)
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n/an/an/an/a>1.30E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418551
PNG
(CHEMBL1784699)
Show SMILES COC(=O)c1ccc(C)c(c1)N(C)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C17H19NO4S/c1-12-5-9-15(10-6-12)23(20,21)18(3)16-11-14(17(19)22-4)8-7-13(16)2/h5-11H,1-4H3
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n/an/an/an/a 1.58E+4n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50348709
PNG
(CHEMBL1801062)
Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CC(F)(F)C3)cc(=O)[nH]c12
Show InChI InChI=1S/C19H14F3N5O/c20-13-3-1-2-12-10(6-14(28)25-15(12)13)9-27-17(11-7-19(21,22)8-11)26-16-18(27)24-5-4-23-16/h1-6,11H,7-9H2,(H,25,28)
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n/an/an/an/a 2.20E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50114572
PNG
(CHEMBL3608916)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(Cl)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1Cl)c1ccccc1
Show InChI InChI=1S/C42H42Cl2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a 2.39E+4n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418552
PNG
(CHEMBL1784700)
Show SMILES COC(=O)c1ccc(C)c(c1)N(C)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C17H19NO5S/c1-12-5-6-13(17(19)23-4)11-16(12)18(2)24(20,21)15-9-7-14(22-3)8-10-15/h5-11H,1-4H3
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n/an/an/an/a 2.51E+4n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50348710
PNG
(CHEMBL1801506)
Show SMILES CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C19H17F2N5O/c1-10(2)7-14-24-18-19(23-6-5-22-18)26(14)9-11-8-15(27)25-17-12(11)3-4-13(20)16(17)21/h3-6,8,10H,7,9H2,1-2H3,(H,25,27)
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n/an/an/an/a 2.90E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50348709
PNG
(CHEMBL1801062)
Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CC(F)(F)C3)cc(=O)[nH]c12
Show InChI InChI=1S/C19H14F3N5O/c20-13-3-1-2-12-10(6-14(28)25-15(12)13)9-27-17(11-7-19(21,22)8-11)26-16-18(27)24-5-4-23-16/h1-6,11H,7-9H2,(H,25,28)
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n/an/an/an/a 3.50E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50418550
PNG
(CHEMBL1784698)
Show SMILES COC(=O)c1ccc(OC)c(NS(=O)(=O)c2ccc(OC)cc2)c1
Show InChI InChI=1S/C16H17NO6S/c1-21-12-5-7-13(8-6-12)24(19,20)17-14-10-11(16(18)23-3)4-9-15(14)22-2/h4-10,17H,1-3H3
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n/an/an/an/a 3.98E+4n/an/an/an/a



Elara Pharmaceuticals GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 after 30 mins by luminescence assay


J Med Chem 54: 3982-6 (2011)


Article DOI: 10.1021/jm200272h
BindingDB Entry DOI: 10.7270/Q22808VH
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50448496
PNG
(CHEMBL3126835)
Show SMILES CCN1CC2CC(C1)N2C(=O)[C@]12C[C@H]1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(cc3n1C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C36H45N5O5S/c1-5-39-19-24-16-25(20-39)41(24)35(43)36-18-30(36)29-17-26(46-4)12-14-27(29)33-32(22-9-7-6-8-10-22)28-13-11-23(15-31(28)40(33)21-36)34(42)37-47(44,45)38(2)3/h11-15,17,22,24-25,30H,5-10,16,18-21H2,1-4H3,(H,37,42)/t24?,25?,30-,36-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50448497
PNG
(CHEMBL3126834)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3C[C@]3(C[C@H]3c2c1)C(=O)N1C2CC1CN(C)C2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C35H43N5O5S/c1-37(2)46(43,44)36-33(41)22-10-12-27-30(14-22)39-20-35(34(42)40-23-15-24(40)19-38(3)18-23)17-29(35)28-16-25(45-4)11-13-26(28)32(39)31(27)21-8-6-5-7-9-21/h10-14,16,21,23-24,29H,5-9,15,17-20H2,1-4H3,(H,36,41)/t23?,24?,29-,35-/m0/s1
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50448494
PNG
(CHEMBL3126657)
Show SMILES COc1ccc2-c3c(C4CCCCC4)c4ccc(cc4n3CC3(CC3c2c1)C(=O)N1C2CC1CNC2)C(=O)NS(=O)(=O)N(C)C
Show InChI InChI=1S/C34H41N5O5S/c1-37(2)45(42,43)36-32(40)21-9-11-26-29(13-21)38-19-34(33(41)39-22-14-23(39)18-35-17-22)16-28(34)27-15-24(44-3)10-12-25(27)31(38)30(26)20-7-5-4-6-8-20/h9-13,15,20,22-23,28,35H,4-8,14,16-19H2,1-3H3,(H,36,40)
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n/an/an/an/a>4.00E+4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human liver microsomes after 30 mins in presence of NADPH


J Med Chem 57: 1855-79 (2014)


Article DOI: 10.1021/jm4016894
BindingDB Entry DOI: 10.7270/Q2V989JD
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50275432
PNG
(CHEMBL487965 | S-2-(6-(1,4-dihydrobenzo[d][1,2]dio...)
Show SMILES CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3COOCc3c2)nc1
Show InChI InChI=1S/C17H16N2O6S2/c1-11(20)26-10-16(21)12-3-5-17(18-7-12)19-27(22,23)15-4-2-13-8-24-25-9-14(13)6-15/h2-7H,8-10H2,1H3,(H,18,19)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 18: 6093-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50275377
PNG
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)
Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O
Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 18: 6093-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50275377
PNG
(CHEMBL520237 | S-2-(6-(4-(3-(dimethylamino)propoxy...)
Show SMILES CN(C)CCCOc1ccc(cc1)S(=O)(=O)Nc1ccc(cn1)C(=O)CSC(C)=O
Show InChI InChI=1S/C20H25N3O5S2/c1-15(24)29-14-19(25)16-5-10-20(21-13-16)22-30(26,27)18-8-6-17(7-9-18)28-12-4-11-23(2)3/h5-10,13H,4,11-12,14H2,1-3H3,(H,21,22)
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n/an/an/an/a>5.00E+4n/an/an/an/a



Kalypsys, Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 18: 6093-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.029
BindingDB Entry DOI: 10.7270/Q2F18ZJS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50348732
PNG
(CHEMBL1801504)
Show SMILES Fc1ccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C19H15F2N5O/c20-13-5-4-12-11(8-14(27)24-16(12)15(13)21)9-26-18(10-2-1-3-10)25-17-19(26)23-7-6-22-17/h4-8,10H,1-3,9H2,(H,24,27)
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n/an/an/an/a>6.00E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50348733
PNG
(CHEMBL1801060)
Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c12
Show InChI InChI=1S/C19H16FN5O/c20-14-6-2-5-13-12(9-15(26)23-16(13)14)10-25-18(11-3-1-4-11)24-17-19(25)22-8-7-21-17/h2,5-9,11H,1,3-4,10H2,(H,23,26)
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n/an/an/an/a>6.00E+4n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50114568
PNG
(CHEMBL3608913)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C(F)(F)F)c(c1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C44H42F6N6O8/c1-63-41(61)53-35(25-11-5-3-6-12-25)39(59)55-21-9-15-33(55)37(57)51-27-17-19-29(31(23-27)43(45,46)47)30-20-18-28(24-32(30)44(48,49)50)52-38(58)34-16-10-22-56(34)40(60)36(54-42(62)64-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,51,57)(H,52,58)(H,53,61)(H,54,62)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a 7.88E+4n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50437753
PNG
(CHEMBL2409564)
Show SMILES OC(=O)CC1CCC(CC1)c1ccc(cc1)-c1nc2ccc(NC(=O)c3nc(oc3C(F)(F)F)-c3ccccc3)cc2[nH]1
Show InChI InChI=1S/C32H27F3N4O4/c33-32(34,35)28-27(39-31(43-28)22-4-2-1-3-5-22)30(42)36-23-14-15-24-25(17-23)38-29(37-24)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-26(40)41/h1-5,10-15,17-19H,6-9,16H2,(H,36,42)(H,37,38)(H,40,41)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Induction of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 23: 4713-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.081
BindingDB Entry DOI: 10.7270/Q21J9C63
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50348733
PNG
(CHEMBL1801060)
Show SMILES Fc1cccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c12
Show InChI InChI=1S/C19H16FN5O/c20-14-6-2-5-13-12(9-15(26)23-16(13)14)10-25-18(11-3-1-4-11)24-17-19(25)22-8-7-21-17/h2,5-9,11H,1,3-4,10H2,(H,23,26)
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Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50348710
PNG
(CHEMBL1801506)
Show SMILES CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
Show InChI InChI=1S/C19H17F2N5O/c1-10(2)7-14-24-18-19(23-6-5-22-18)26(14)9-11-8-15(27)25-17-12(11)3-4-13(20)16(17)21/h3-6,8,10H,7,9H2,1-2H3,(H,25,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50348732
PNG
(CHEMBL1801504)
Show SMILES Fc1ccc2c(Cn3c(nc4nccnc34)C3CCC3)cc(=O)[nH]c2c1F
Show InChI InChI=1S/C19H15F2N5O/c20-13-5-4-12-11(8-14(27)24-16(12)15(13)21)9-26-18(10-2-1-3-10)25-17-19(26)23-7-6-22-17/h4-8,10H,1-3,9H2,(H,24,27)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Kalypsys, Inc

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


J Med Chem 53: 7739-55 (2010)


Article DOI: 10.1021/jm100828n
BindingDB Entry DOI: 10.7270/Q29Z9584
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50114574
PNG
(CHEMBL3608921)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(F)(F)c2c1)c1ccccc1
Show InChI InChI=1S/C43H42F2N6O8/c1-58-41(56)48-35(25-11-5-3-6-12-25)39(54)50-21-9-15-33(50)37(52)46-27-17-19-29-30-20-18-28(24-32(30)43(44,45)31(29)23-27)47-38(53)34-16-10-22-51(34)40(55)36(49-42(57)59-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50114573
PNG
(CHEMBL3608920)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3C(C)(C)c2c1)c1ccccc1
Show InChI InChI=1S/C45H48N6O8/c1-45(2)33-25-29(46-39(52)35-17-11-23-50(35)41(54)37(48-43(56)58-3)27-13-7-5-8-14-27)19-21-31(33)32-22-20-30(26-34(32)45)47-40(53)36-18-12-24-51(36)42(55)38(49-44(57)59-4)28-15-9-6-10-16-28/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,46,52)(H,47,53)(H,48,56)(H,49,57)/t35-,36-,37+,38+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50437753
PNG
(CHEMBL2409564)
Show SMILES OC(=O)CC1CCC(CC1)c1ccc(cc1)-c1nc2ccc(NC(=O)c3nc(oc3C(F)(F)F)-c3ccccc3)cc2[nH]1
Show InChI InChI=1S/C32H27F3N4O4/c33-32(34,35)28-27(39-31(43-28)22-4-2-1-3-5-22)30(42)36-23-14-15-24-25(17-23)38-29(37-24)21-12-10-20(11-13-21)19-8-6-18(7-9-19)16-26(40)41/h1-5,10-15,17-19H,6-9,16H2,(H,36,42)(H,37,38)(H,40,41)
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n/an/an/an/a>1.00E+5n/an/an/an/a



Korea Research Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Induction of CYP1A2 (unknown origin)


Bioorg Med Chem Lett 23: 4713-8 (2013)


Article DOI: 10.1016/j.bmcl.2013.05.081
BindingDB Entry DOI: 10.7270/Q21J9C63
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50114571
PNG
(CHEMBL3608915)
Show SMILES COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(c(F)c1)-c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)OC)c2ccccc2)cc1F)c1ccccc1
Show InChI InChI=1S/C42H42F2N6O8/c1-57-41(55)47-35(25-11-5-3-6-12-25)39(53)49-21-9-15-33(49)37(51)45-27-17-19-29(31(43)23-27)30-20-18-28(24-32(30)44)46-38(52)34-16-10-22-50(34)40(54)36(48-42(56)58-2)26-13-7-4-8-14-26/h3-8,11-14,17-20,23-24,33-36H,9-10,15-16,21-22H2,1-2H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t33-,34-,35+,36+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



Seoul National University

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2 by luminometry


Eur J Med Chem 101: 163-78 (2015)


Article DOI: 10.1016/j.ejmech.2015.06.033
BindingDB Entry DOI: 10.7270/Q28K7BWD
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Rattus norvegicus)
BDBM50027793
PNG
(CHEMBL3215311)
Show SMILES CC#Cc1ccc2ccc3cccc4ccc1c2c34
Show InChI InChI=1S/C19H12/c1-2-4-13-7-8-16-10-9-14-5-3-6-15-11-12-17(13)19(16)18(14)15/h3,5-12H,1H3
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4n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50251022
PNG
(3-(4-hydroxy-3,5-diiodobenzoyl)-2-propyl-4H-chrome...)
Show SMILES CCCc1oc2ccccc2c(=O)c1C(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C19H14I2O4/c1-2-5-15-16(18(23)11-6-3-4-7-14(11)25-15)17(22)10-8-12(20)19(24)13(21)9-10/h3-4,6-9,24H,2,5H2,1H3
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4.20n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Binding affinity to CYP2C9 (unknown origin)


Bioorg Med Chem 16: 4064-74 (2008)


Article DOI: 10.1016/j.bmc.2008.01.021
BindingDB Entry DOI: 10.7270/Q22N522D
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50273790
PNG
(6-Bromo-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quinol...)
Show SMILES Brc1ccc2nc(cc(C(=O)Nc3ccc4ccccc4c3)c2c1)-c1ccncc1
Show InChI InChI=1S/C25H16BrN3O/c26-19-6-8-23-21(14-19)22(15-24(29-23)17-9-11-27-12-10-17)25(30)28-20-7-5-16-3-1-2-4-18(16)13-20/h1-15H,(H,28,30)
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9n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50214612
PNG
(2-(1-propynyl)phenanthrene | CHEMBL253346)
Show SMILES CC#Cc1ccc2c(ccc3ccccc23)c1
Show InChI InChI=1S/C17H12/c1-2-5-13-8-11-17-15(12-13)10-9-14-6-3-4-7-16(14)17/h3-4,6-12H,1H3
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10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A1


(Rattus norvegicus)
BDBM50027779
PNG
(4-Ethynyl Pyrene | CHEMBL1908231)
Show SMILES C#Cc1cc2cccc3ccc4cccc1c4c23
Show InChI InChI=1S/C18H10/c1-2-12-11-15-7-3-5-13-9-10-14-6-4-8-16(12)18(14)17(13)15/h1,3-11H
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10n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of rat cytochrome P450 CYP1A1 measured by 7-ethoxyresorufin O-deethylation (EROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50273447
PNG
(6,8-Dimethyl-N-(naphthalen-2-yl)-2-(pyridin-4-yl)q...)
Show SMILES Cc1cc(C)c2nc(cc(C(=O)Nc3ccc4ccccc4c3)c2c1)-c1ccncc1
Show InChI InChI=1S/C27H21N3O/c1-17-13-18(2)26-23(14-17)24(16-25(30-26)20-9-11-28-12-10-20)27(31)29-22-8-7-19-5-3-4-6-21(19)15-22/h3-16H,1-2H3,(H,29,31)
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11n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50273788
PNG
(6-Chloro-N-(naphthalen-2-yl)-2-(pyridin-4-yl)quino...)
Show SMILES Clc1ccc2nc(cc(C(=O)Nc3ccc4ccccc4c3)c2c1)-c1ccncc1
Show InChI InChI=1S/C25H16ClN3O/c26-19-6-8-23-21(14-19)22(15-24(29-23)17-9-11-27-12-10-17)25(30)28-20-7-5-16-3-1-2-4-18(16)13-20/h1-15H,(H,28,30)
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12n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of reconstituted CYP2C9 (unknown origin)


J Med Chem 51: 8000-11 (2008)


Article DOI: 10.1021/jm8011257
BindingDB Entry DOI: 10.7270/Q2K937CZ
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50418082
PNG
(CHEMBL1743360)
Show SMILES CC#Cc1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C15H12/c1-2-6-13-9-11-15(12-10-13)14-7-4-3-5-8-14/h3-5,7-12H,1H3
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13n/an/an/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Mechanism based inhibition of human cytochrome P450 1A2 measured by 7-methoxyresorufin O-demethylation (MROD)


Curr Drug Metab 6: 413-54 (2005)


Article DOI: 10.2174/138920005774330639
BindingDB Entry DOI: 10.7270/Q2VQ33X3
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50432672
PNG
(CHEMBL2347912)
Show SMILES Oc1cc2OCC=Cc2c2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C18H12O4/c19-13-9-15(11-5-2-1-3-6-11)22-18-12-7-4-8-21-16(12)10-14(20)17(13)18/h1-7,9-10,20H,8H2
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14n/an/an/an/an/an/an/an/a



Xavier University of Louisiana

Curated by ChEMBL


Assay Description
Inhibition of human microsomal CYP1A2-dependent methoxyresorufin-O-demethylase activity by spectrofluorimetric analysis in presence of NADPH regenera...


J Med Chem 58: 6481-93 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00494
BindingDB Entry DOI: 10.7270/Q2183895
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50158460
PNG
((3,5-dibromo-4-hydroxyphenyl)(2-ethyl-1-benzofuran...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C17H12Br2O3/c1-2-13-15(10-5-3-4-6-14(10)22-13)16(20)9-7-11(18)17(21)12(19)8-9/h3-8,21H,2H2,1H3
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19n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 51: 648-54 (2008)


Article DOI: 10.1021/jm701130z
BindingDB Entry DOI: 10.7270/Q2M32VH2
More data for this
Ligand-Target Pair
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