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Compile Data Set for Download or QSAR

Found 2126 hits of ic50 data for polymerid = 2148   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50136037
PNG
(1-(4-Butoxy-phenyl)-1H-imidazole | CHEMBL112532)
Show SMILES CCCCOc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C13H16N2O/c1-2-3-10-16-13-6-4-12(5-7-13)15-9-8-14-11-15/h4-9,11H,2-3,10H2,1H3
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n/an/a 7n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50317865
PNG
(2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole |...)
Show SMILES CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
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n/an/a 8.5n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 6445-56 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50317865
PNG
(2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole |...)
Show SMILES CC(C)(C)c1ccc(SCCc2cnc[nH]2)cc1
Show InChI InChI=1S/C15H20N2S/c1-15(2,3)12-4-6-14(7-5-12)18-9-8-13-10-16-11-17-13/h4-7,10-11H,8-9H2,1-3H3,(H,16,17)
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n/an/a 8.5n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19 expressed in insect cell microsome after 30 mins by fluorescence assay


J Med Chem 53: 3840-4 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50201124
PNG
(3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidaz...)
Show SMILES Cc1cc(cc2nc([nH]c12)-c1c(NCC(O)c2cccc(Cl)c2)cc[nH]c1=O)-n1ccnc1
Show InChI InChI=1S/C24H21ClN6O2/c1-14-9-17(31-8-7-26-13-31)11-19-22(14)30-23(29-19)21-18(5-6-27-24(21)33)28-12-20(32)15-3-2-4-16(25)10-15/h2-11,13,20,32H,12H2,1H3,(H,29,30)(H2,27,28,33)
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n/an/a 26n/an/an/an/an/an/a



Bristol-Myers Squibb Co

Curated by ChEMBL


Assay Description
Concentration required to inhibit cytochrome P450 isozyme CYP2C19 in vitro by 50%


J Med Chem 48: 5639-43 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247369
PNG
(US9447092, 2)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ncon4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C18H20ClN9O/c1-11-12(8-26(2)24-11)17-22-15-16(13(19)7-20-18(15)23-17)28-5-3-27(4-6-28)9-14-21-10-29-25-14/h7-8,10H,3-6,9H2,1-2H3,(H,20,22,23)
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n/an/a 30n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247371
PNG
(US9447092, 1)
Show SMILES Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C22H23Cl2N7/c1-14-17(13-29(2)28-14)21-26-19-20(18(24)11-25-22(19)27-21)31-9-7-30(8-10-31)12-15-3-5-16(23)6-4-15/h3-6,11,13H,7-10,12H2,1-2H3,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247368
PNG
(US9447092, Comparator 2, Example 57)
Show SMILES Cc1nn(C)c(C)c1-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C22H25BrN8/c1-14-18(15(2)29(3)28-14)21-26-19-20(17(23)12-25-22(19)27-21)31-9-7-30(8-10-31)13-16-5-4-6-24-11-16/h4-6,11-12H,7-10,13H2,1-3H3,(H,25,26,27)
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n/an/a 30n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM247367
PNG
(US9447092, Comparator 1, Example 56)
Show SMILES Cn1cc(cn1)-c1nc2c(N3CCN(Cc4cccnc4)CC3)c(Br)cnc2[nH]1
Show InChI InChI=1S/C20H21BrN8/c1-27-13-15(10-24-27)19-25-17-18(16(21)11-23-20(17)26-19)29-7-5-28(6-8-29)12-14-3-2-4-22-9-14/h2-4,9-11,13H,5-8,12H2,1H3,(H,23,25,26)
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n/an/a 30n/an/an/an/an/an/a



CANCER RESEARCH TECHNOLOGY LIMITED

US Patent


Assay Description
Inhibition of CYP isozymes was determined using a mixture of probe substrates. The samples were incubated for 10 minutes followed by protein precipit...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50352206
PNG
(CHEMBL1825089)
Show SMILES CS(=O)(=O)N(CCN1CCOCC1)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1
Show InChI InChI=1S/C25H35N7O3S/c1-36(33,34)31(13-12-30-14-16-35-17-15-30)22-10-8-21(9-11-22)28-25-26-18-20-19-27-32(24(20)29-25)23-6-4-2-3-5-7-23/h8-11,18-19,23H,2-7,12-17H2,1H3,(H,26,28,29)
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n/an/a 30n/an/an/an/an/an/a



Biogen Idec Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 5633-7 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM155255
PNG
(US10098888, Compound 105 | US9006242, 105)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CC1CCN(C)CC1
Show InChI InChI=1S/C31H42N4O3/c1-6-35(26-11-15-38-16-12-26)29-19-25(8-7-24-9-13-34(5)14-10-24)18-27(23(29)4)30(36)32-20-28-21(2)17-22(3)33-31(28)37/h17-19,24,26H,6,9-16,20H2,1-5H3,(H,32,36)(H,33,37)
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n/an/a 33.6n/an/an/an/an/an/a



Bristol-Myers Squibb Company





J Med Chem 47: 5894-911 (2004)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50384464
PNG
(CHEMBL2036210)
Show SMILES CCC(=O)N(Cc1ccc(cc1)C(F)(F)F)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O/c1-2-16(28)27(10-11-3-5-13(6-4-11)18(20,21)22)15-8-12(7-14(19)9-15)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 38n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50113978
PNG
(CHEMBL3605543)
Show SMILES CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)NS(=O)(=O)c1ccncc1
Show InChI InChI=1/C17H17F3N4O2S/c1-3-24-15-10-12(17(18,19)20)4-5-14(15)22-16(24)11(2)23-27(25,26)13-6-8-21-9-7-13/h4-11,23H,3H2,1-2H3/t11-/s2
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes incubated for 5 mins in presence of NADPH and specific substrates by LC/MS/MS method


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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n/an/a 40n/an/an/an/an/an/a



Korea University of Science and Technology (UST)

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using luciferin tagged substrate preincubated for 10 mins before substrate addition


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294698
PNG
(4-((2-chlorobenzyl)(1-(1-methyl-1H-1,2,3-triazol-4...)
Show SMILES CC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1cn(C)nn1
Show InChI InChI=1S/C19H17Cl2N5/c1-13(19-12-25(2)24-23-19)26(11-15-5-3-4-6-17(15)20)16-8-7-14(10-22)18(21)9-16/h3-9,12-13H,11H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380531
PNG
(CHEMBL2018917)
Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)C)[nH]c2c1
Show InChI InChI=1S/C18H20N2OS/c1-12(2)14-6-4-13(5-7-14)11-22-18-19-16-9-8-15(21-3)10-17(16)20-18/h4-10,12H,11H2,1-3H3,(H,19,20)
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n/an/a 40n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138237
PNG
(3-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine | ...)
Show SMILES C(COc1ccc(cc1)-n1ccnc1)Cc1cccnc1
Show InChI InChI=1S/C17H17N3O/c1-3-15(13-18-9-1)4-2-12-21-17-7-5-16(6-8-17)20-11-10-19-14-20/h1,3,5-11,13-14H,2,4,12H2
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138236
PNG
(2-Hexyloxy-5-imidazol-1-yl-pyridine | CHEMBL320105)
Show SMILES CCCCCCOc1ccc(cn1)-n1ccnc1
Show InChI InChI=1S/C14H19N3O/c1-2-3-4-5-10-18-14-7-6-13(11-16-14)17-9-8-15-12-17/h6-9,11-12H,2-5,10H2,1H3
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n/an/a<46n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138232
PNG
(2-(4-Imidazol-1-yl-phenoxymethyl)-pyridine | CHEMB...)
Show SMILES C(Oc1ccc(cc1)-n1ccnc1)c1ccccn1
Show InChI InChI=1S/C15H13N3O/c1-2-8-17-13(3-1)11-19-15-6-4-14(5-7-15)18-10-9-16-12-18/h1-10,12H,11H2
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Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138238
PNG
(4-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine | ...)
Show SMILES C(COc1ccc(cc1)-n1ccnc1)Cc1ccncc1
Show InChI InChI=1S/C17H17N3O/c1(2-15-7-9-18-10-8-15)13-21-17-5-3-16(4-6-17)20-12-11-19-14-20/h3-12,14H,1-2,13H2
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Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138233
PNG
(2-[3-(4-Imidazol-1-yl-phenoxy)-propyl]-pyridine | ...)
Show SMILES C(COc1ccc(cc1)-n1ccnc1)Cc1ccccn1
Show InChI InChI=1S/C17H17N3O/c1-2-10-19-15(4-1)5-3-13-21-17-8-6-16(7-9-17)20-12-11-18-14-20/h1-2,4,6-12,14H,3,5,13H2
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Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL




Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380515
PNG
(CHEMBL2019024)
Show SMILES Cc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H13N3S/c1-10-5-6-12-13(8-10)17-14(16-12)18-9-11-4-2-3-7-15-11/h2-8H,9H2,1H3,(H,16,17)
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n/an/a 50n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50297385
PNG
(3-[3-tert-Butylsulfanyl-1-[4-(6-methoxy-pyridin-3-...)
Show SMILES COc1ccc(cn1)-c1ccc(Cn2c(CC(C)(C)C(O)=O)c(SC(C)(C)C)c3cc(OCc4ccccn4)ccc23)cc1
Show InChI InChI=1S/C36H39N3O4S/c1-35(2,3)44-33-29-19-28(43-23-27-9-7-8-18-37-27)15-16-30(29)39(31(33)20-36(4,5)34(40)41)22-24-10-12-25(13-11-24)26-14-17-32(42-6)38-21-26/h7-19,21H,20,22-23H2,1-6H3,(H,40,41)
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n/an/a>50n/an/an/an/an/an/a



Amira Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 52: 5803-15 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50123453
PNG
(CHEMBL3623290)
Show SMILES COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
Show InChI InChI=1/C22H23ClFN5O3/c1-13-11-28(2)7-8-29(13)22(30)32-19-9-14-17(10-18(19)31-3)25-12-26-21(14)27-16-6-4-5-15(23)20(16)24/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,25,26,27)/t13-/s2
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n/an/a>50n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50410623
PNG
(CHEMBL2113179)
Show SMILES OCCCc1ccc(cc1)S(=O)(=O)N(CC(=O)N\N=C1/C(=O)Nc2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C25H23ClN4O5S/c26-18-9-11-19(12-10-18)30(36(34,35)20-13-7-17(8-14-20)4-3-15-31)16-23(32)28-29-24-21-5-1-2-6-22(21)27-25(24)33/h1-2,5-14,31H,3-4,15-16H2,(H,28,32)(H,27,29,33)
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n/an/a 50n/an/an/an/an/an/a



Serono Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibitory activity against cytochrome P450 2C19 isoform


J Med Chem 48: 7882-905 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50384467
PNG
(CHEMBL2036213)
Show SMILES CCC(=O)N(Cc1ccc(OC(F)(F)F)cc1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H15F4N5O2/c1-2-16(28)27(10-11-3-5-15(6-4-11)29-18(20,21)22)14-8-12(7-13(19)9-14)17-23-25-26-24-17/h3-9H,2,10H2,1H3,(H,23,24,25,26)
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n/an/a 51n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50326289
PNG
(4-(1-(1H-Imidazole-4-yl)-2-(4-trifluoromeethylphen...)
Show SMILES FC(F)(F)c1ccc(SCC(c2cnc[nH]2)c2ccncc2)cc1
Show InChI InChI=1S/C17H14F3N3S/c18-17(19,20)13-1-3-14(4-2-13)24-10-15(16-9-22-11-23-16)12-5-7-21-8-6-12/h1-9,11,15H,10H2,(H,22,23)
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n/an/a 55n/an/an/an/an/an/a



Meiji Seika Kaisha, Ltd.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 53: 6445-56 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50446472
PNG
(CHEMBL3110021 | US9765054, Compound 41B)
Show SMILES ONC(=O)[C@@H]1[C@@H]([C@H]1c1ccc(cc1)-c1cnco1)c1ccccc1
Show InChI InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
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n/an/a 60n/an/an/an/an/an/a



BioFocus

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


J Med Chem 56: 9934-54 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50396441
PNG
(CHEMBL2170635)
Show SMILES NC(=N)NC(=O)c1ccc(C2CCN(CC2)C(=O)c2ccncc2)c(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O2/c21-20(22,23)16-11-14(17(29)27-19(24)25)1-2-15(16)12-5-9-28(10-6-12)18(30)13-3-7-26-8-4-13/h1-4,7-8,11-12H,5-6,9-10H2,(H4,24,25,27,29)
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n/an/a 60n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibiton of CYP2C19 in human liver microsomes using 7-ethoxy-3-cyanocoumarin as substrate after 45 mins by LC/MS/MS analysis


J Med Chem 55: 7114-40 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294716
PNG
(4-((2-chlorobenzyl)(2-methyl-1-(4-methyl-4H-1,2,4-...)
Show SMILES CC(C)C(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1nncn1C
Show InChI InChI=1S/C21H21Cl2N5/c1-14(2)20(21-26-25-13-27(21)3)28(12-16-6-4-5-7-18(16)22)17-9-8-15(11-24)19(23)10-17/h4-10,13-14,20H,12H2,1-3H3
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294696
PNG
(4-((2-chlorobenzyl)(1-(2-methylthiazol-4-yl)ethyl)...)
Show SMILES CC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1csc(C)n1
Show InChI InChI=1S/C20H17Cl2N3S/c1-13(20-12-26-14(2)24-20)25(11-16-5-3-4-6-18(16)21)17-8-7-15(10-23)19(22)9-17/h3-9,12-13H,11H2,1-2H3
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n/an/a 67n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380510
PNG
(CHEMBL2018925)
Show SMILES COc1ccc2nc(SCc3cccc(Oc4ccccc4)c3)[nH]c2c1
Show InChI InChI=1S/C21H18N2O2S/c1-24-17-10-11-19-20(13-17)23-21(22-19)26-14-15-6-5-9-18(12-15)25-16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
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n/an/a 70n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50026732
PNG
(CHEMBL3331506)
Show SMILES Fc1ccccc1N(Cc1ccc(Cl)cc1)C1CNC1
Show InChI InChI=1S/C16H16ClFN2/c17-13-7-5-12(6-8-13)11-20(14-9-19-10-14)16-4-2-1-3-15(16)18/h1-8,14,19H,9-11H2
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n/an/a 70n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 5 mins by fluorescence assay


ACS Med Chem Lett 5: 999-1004 (2014)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM93132
PNG
(PBQ1)
Show SMILES CC(C)(O)CCCC1(C)CC(=O)c2cc(O)c(Br)cc2O1
Show InChI InChI=1S/C16H21BrO4/c1-15(2,20)5-4-6-16(3)9-13(19)10-7-12(18)11(17)8-14(10)21-16/h7-8,18,20H,4-6,9H2,1-3H3
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n/an/a 80n/an/an/an/an/an/a



University of the West Indies



Assay Description
The test compounds were evaluated for their ability to inhibit the catlytic activity of human CYP1 enzymes by means of high throughput fluorometric d...


Org Med Chem Lett 2: 21 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294708
PNG
(4-((2-chlorobenzyl)(1-(1-isopropyl-1H-tetrazol-5-y...)
Show SMILES CC(C)n1nnnc1C(C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1
Show InChI InChI=1S/C20H20Cl2N6/c1-13(2)28-20(24-25-26-28)14(3)27(12-16-6-4-5-7-18(16)21)17-9-8-15(11-23)19(22)10-17/h4-10,13-14H,12H2,1-3H3
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n/an/a 80n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM155253
PNG
(US10098888, Compound 1 | US9006242, 1)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)C)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(OCCOC)cc1
Show InChI InChI=1/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-
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n/an/a 89.6n/an/an/an/an/an/a



Bristol-Myers Squibb Company





J Med Chem 47: 5894-911 (2004)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50138231
PNG
(4-[2-(4-Imidazol-1-yl-phenoxy)-ethyl]-morpholine |...)
Show SMILES C(CN1CCOCC1)Oc1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C15H19N3O2/c1-3-15(4-2-14(1)18-6-5-16-13-18)20-12-9-17-7-10-19-11-8-17/h1-6,13H,7-12H2
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n/an/a 91n/an/an/an/an/an/a



Taisho Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of cytochrome P450 2C19


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294701
PNG
(4-((2-chlorobenzyl)(1-(5-methyl-1,3,4-oxadiazol-2-...)
Show SMILES CC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1nnc(C)o1
Show InChI InChI=1S/C19H16Cl2N4O/c1-12(19-24-23-13(2)26-19)25(11-15-5-3-4-6-17(15)20)16-8-7-14(10-22)18(21)9-16/h3-9,12H,11H2,1-2H3
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n/an/a 91n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM155254
PNG
(US10098888, Compound 2 | US9006242, 2)
Show SMILES CCN([C@H]1CC[C@@H](CC1)N(C)CCOC)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C#CCN1CCOCC1
Show InChI InChI=1/C35H51N5O4/c1-7-40(30-12-10-29(11-13-30)38(5)15-18-43-6)33-23-28(9-8-14-39-16-19-44-20-17-39)22-31(27(33)4)34(41)36-24-32-25(2)21-26(3)37-35(32)42/h21-23,29-30H,7,10-20,24H2,1-6H3,(H,36,41)(H,37,42)/t29-,30-
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n/an/a>100n/an/an/an/an/an/a



Bristol-Myers Squibb Company





J Med Chem 47: 5894-911 (2004)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM78577
PNG
(BEPRIDIL | BEPRIDIL HYDROCHLORIDE | Bepridil | MLS...)
Show SMILES CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
Show InChI InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3
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n/an/a<100n/an/an/an/an/an/a



Department of Drug Metabolism, Pfizer Global Research, La Jolla, California, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 8 mins by LC-MS/MS analysis


Drug Metab Dispos 40: 943-51 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50301852
PNG
(2-(3-methyl-1,2-dioxaspiro[4.5]decan-3-yl)-N-(pyri...)
Show SMILES CC1(CC(=O)NCc2ccncc2)CC2(CCCCC2)OO1
Show InChI InChI=1S/C17H24N2O3/c1-16(13-17(22-21-16)7-3-2-4-8-17)11-15(20)19-12-14-5-9-18-10-6-14/h5-6,9-10H,2-4,7-8,11-13H2,1H3,(H,19,20)
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n/an/a 100n/an/an/an/an/an/a



Institute Infectious Diseases Initiative

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Bioorg Med Chem Lett 19: 5657-60 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50305505
PNG
(CHEMBL227855 | OZ-209 | dispiro[adamantane-2,2'-[1...)
Show SMILES NC[C@H]1CC[C@]2(CC1)OO[C@@]1(O2)C2CC3CC(C2)CC1C3
Show InChI InChI=1S/C17H27NO3/c18-10-11-1-3-16(4-2-11)19-17(21-20-16)14-6-12-5-13(8-14)9-15(17)7-12/h11-15H,1-10,18H2/t11-,12?,13?,14?,15?,16+,17-
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n/an/a 110n/an/an/an/an/an/a



University of Nebraska Medical Center

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 20: 563-6 (2010)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50044660
PNG
(CHEMBL3353342)
Show SMILES O=C1Nc2ccccc2[C@]11C[C@H]1c1ccc2c(\C=C\c3cccnc3)n[nH]c2c1
Show InChI InChI=1/C24H18N4O/c29-23-24(18-5-1-2-6-21(18)26-23)13-19(24)16-8-9-17-20(27-28-22(17)12-16)10-7-15-4-3-11-25-14-15/h1-12,14,19H,13H2,(H,26,29)(H,27,28)/b10-7+/t19-,24-/s2
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n/an/a 110n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50294715
PNG
(4-((2-chlorobenzyl)(1-(4-methyl-4H-1,2,4-triazol-3...)
Show SMILES CCCC(N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1)c1nncn1C
Show InChI InChI=1S/C21H21Cl2N5/c1-3-6-20(21-26-25-14-27(21)2)28(13-16-7-4-5-8-18(16)22)17-10-9-15(12-24)19(23)11-17/h4-5,7-11,14,20H,3,6,13H2,1-2H3
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n/an/a 110n/an/an/an/an/an/a



GlaxoSmithKline Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 19: 2637-41 (2009)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM93133
PNG
(PBQ2)
Show SMILES CC(CCCC(C)(C)O)=CC(=O)c1cc(O)c(Br)cc1O
Show InChI InChI=1S/C16H21BrO4/c1-10(5-4-6-16(2,3)21)7-13(18)11-8-15(20)12(17)9-14(11)19/h7-9,19-21H,4-6H2,1-3H3
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n/an/a 120n/an/an/an/an/an/a



University of the West Indies



Assay Description
The test compounds were evaluated for their ability to inhibit the catlytic activity of human CYP1 enzymes by means of high throughput fluorometric d...


Org Med Chem Lett 2: 21 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50380507
PNG
(CHEMBL2018921)
Show SMILES COc1ccc2nc(SCc3ccc(I)cc3)[nH]c2c1
Show InChI InChI=1S/C15H13IN2OS/c1-19-12-6-7-13-14(8-12)18-15(17-13)20-9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3,(H,17,18)
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n/an/a 120n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-mpheytoin as substrate preincubated for 5 mins by LC-MS/MS analysis


J Med Chem 55: 1205-14 (2012)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50335962
PNG
(CHEMBL1668909 | ethyl 3-(1-(hydroxyimino)-2,3-dihy...)
Show SMILES CCOC(=O)c1sc2cnccc2c1Nc1ccc2C(CCc2c1)N=O
Show InChI InChI=1S/C19H17N3O3S/c1-2-25-19(23)18-17(14-7-8-20-10-16(14)26-18)21-12-4-5-13-11(9-12)3-6-15(13)22-24/h4-5,7-10,15,21H,2-3,6H2,1H3
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n/an/a 129n/an/an/an/an/an/a



Array BioPharma, 3200 Walnut Street, Boulder, CO 80301, USA.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


Bioorg Med Chem Lett 21: 1248-52 (2011)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50437838
PNG
(CHEMBL2407749)
Show SMILES O=C1Nc2ccccc2\C1=C/c1ccc2c(\C=C\c3ccncc3)n[nH]c2c1
Show InChI InChI=1S/C23H16N4O/c28-23-19(17-3-1-2-4-20(17)25-23)13-16-5-7-18-21(26-27-22(18)14-16)8-6-15-9-11-24-12-10-15/h1-14H,(H,25,28)(H,26,27)/b8-6+,19-13+
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n/an/a 130n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using MFC as substrate after 30 mins by fluorescence assay


J Med Chem 56: 6069-87 (2013)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50437838
PNG
(CHEMBL2407749)
Show SMILES O=C1Nc2ccccc2\C1=C/c1ccc2c(\C=C\c3ccncc3)n[nH]c2c1
Show InChI InChI=1S/C23H16N4O/c28-23-19(17-3-1-2-4-20(17)25-23)13-16-5-7-18-21(26-27-22(18)14-16)8-6-15-9-11-24-12-10-15/h1-14H,(H,25,28)(H,26,27)/b8-6+,19-13+
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n/an/a 130n/an/an/an/an/an/a



EntreMed Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) using MFC substrate after 30 mins by fluorescence assay


J Med Chem 58: 130-46 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50207551
PNG
(CHEMBL3977345)
Show SMILES CC[C@]1(NC(=O)N(Cc2ccccc2)C1=O)c1ccccc1
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n/an/a 138n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition measured after 1...


Bioorg Med Chem 25: 750-758 (2017)

More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50384472
PNG
(CHEMBL2036220)
Show SMILES CCC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C18H18FN5O3S/c1-3-17(25)24(11-12-4-6-16(7-5-12)28(2,26)27)15-9-13(8-14(19)10-15)18-20-22-23-21-18/h4-10H,3,11H2,1-2H3,(H,20,21,22,23)
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n/an/a 150n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


ACS Med Chem Lett 2: 938-942 (2011)

More data for this
Ligand-Target Pair
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