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Compile Data Set for Download or QSAR

Found 1860 hits of affinity data for UniProtKB/TrEMBL: P33261   
Target
(Institution)
LigandTarget
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 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)
PDB
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20n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50158458
PNG
((2-ethylbenzofuran-3-yl)(4-hydroxy-3,5-dimethylphe...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(C)c(O)c(C)c1
Show InChI InChI=1S/C19H18O3/c1-4-15-17(14-7-5-6-8-16(14)22-15)19(21)13-9-11(2)18(20)12(3)10-13/h5-10,20H,4H2,1-3H3
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33n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


Citation and Details
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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40n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


Citation and Details
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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40n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380514
PNG
(CHEMBL296580)
Show SMILES C(Sc1nc2ccccc2[nH]1)c1ccccn1
Show InChI InChI=1S/C13H11N3S/c1-2-7-12-11(6-1)15-13(16-12)17-9-10-5-3-4-8-14-10/h1-8H,9H2,(H,15,16)
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50n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380534
PNG
(CHEMBL2018908)
Show SMILES CCCCCCCSc1nc2ccc(OC)cc2[nH]1
Show InChI InChI=1S/C15H22N2OS/c1-3-4-5-6-7-10-19-15-16-13-9-8-12(18-2)11-14(13)17-15/h8-9,11H,3-7,10H2,1-2H3,(H,16,17)
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50n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


Citation and Details
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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50n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380523
PNG
(CHEMBL2018909)
Show SMILES COc1ccc2nc(SCC(C)C)[nH]c2c1
Show InChI InChI=1S/C12H16N2OS/c1-8(2)7-16-12-13-10-5-4-9(15-3)6-11(10)14-12/h4-6,8H,7H2,1-3H3,(H,13,14)
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60n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380521
PNG
(CHEMBL2018904)
Show SMILES CCCCCSc1nc2ccc(OC)cc2[nH]1
Show InChI InChI=1S/C13H18N2OS/c1-3-4-5-8-17-13-14-11-7-6-10(16-2)9-12(11)15-13/h6-7,9H,3-5,8H2,1-2H3,(H,14,15)
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60n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50275736
PNG
(6-methoxy-2-(naphthalen-2-ylmethylthio)-1H-benzo[d...)
Show SMILES COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
Show InChI InChI=1S/C19H16N2OS/c1-22-16-8-9-17-18(11-16)21-19(20-17)23-12-13-6-7-14-4-2-3-5-15(14)10-13/h2-11H,12H2,1H3,(H,20,21)
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60n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380506
PNG
(CHEMBL2018920)
Show SMILES COc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1
Show InChI InChI=1S/C15H13BrN2OS/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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70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380522
PNG
(CHEMBL2018907)
Show SMILES CCCCCCSc1nc2ccc(OC)cc2[nH]1
Show InChI InChI=1S/C14H20N2OS/c1-3-4-5-6-9-18-14-15-12-8-7-11(17-2)10-13(12)16-14/h7-8,10H,3-6,9H2,1-2H3,(H,15,16)
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70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380508
PNG
(CHEMBL2018923)
Show SMILES COc1ccc2nc(SCc3cccc(c3)-c3ccccc3)[nH]c2c1
Show InChI InChI=1S/C21H18N2OS/c1-24-18-10-11-19-20(13-18)23-21(22-19)25-14-15-6-5-9-17(12-15)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,22,23)
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70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50275735
PNG
(2-(3,5-dimethoxybenzylthio)-6-methoxy-1H-benzo[d]i...)
Show SMILES COc1ccc2nc(SCc3cc(OC)cc(OC)c3)[nH]c2c1
Show InChI InChI=1S/C17H18N2O3S/c1-20-12-4-5-15-16(9-12)19-17(18-15)23-10-11-6-13(21-2)8-14(7-11)22-3/h4-9H,10H2,1-3H3,(H,18,19)
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70n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380505
PNG
(CHEMBL2018919)
Show SMILES COc1ccc2nc(SCc3ccc(Cl)cc3)[nH]c2c1
Show InChI InChI=1S/C15H13ClN2OS/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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100n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380530
PNG
(CHEMBL2018916)
Show SMILES COc1ccc2nc(SCc3ccc(C)cc3)[nH]c2c1
Show InChI InChI=1S/C16H16N2OS/c1-11-3-5-12(6-4-11)10-20-16-17-14-8-7-13(19-2)9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
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130n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380526
PNG
(CHEMBL2018912)
Show SMILES COc1ccc2nc(SCC3CCCCC3)[nH]c2c1
Show InChI InChI=1S/C15H20N2OS/c1-18-12-7-8-13-14(9-12)17-15(16-13)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H,16,17)
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140n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380532
PNG
(CHEMBL2018918)
Show SMILES COc1ccc2nc(SCc3ccc(cc3)C(C)(C)C)[nH]c2c1
Show InChI InChI=1S/C19H22N2OS/c1-19(2,3)14-7-5-13(6-8-14)12-23-18-20-16-10-9-15(22-4)11-17(16)21-18/h5-11H,12H2,1-4H3,(H,20,21)
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200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50158464
PNG
((2-ethylbenzofuran-3-yl)(4-methoxy-3,5-dimethylphe...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(C)c(OC)c(C)c1
Show InChI InChI=1S/C20H20O3/c1-5-16-18(15-8-6-7-9-17(15)23-16)19(21)14-10-12(2)20(22-4)13(3)11-14/h6-11H,5H2,1-4H3
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250n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50158470
PNG
(2,6-dibromo-4-((2-ethylbenzofuran-3-yl)(hydroxy)me...)
Show SMILES CCc1oc2ccccc2c1C(O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C17H14Br2O3/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/h3-8,16,20-21H,2H2,1H3
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300n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50380511
PNG
(CHEMBL2018926)
Show SMILES COc1ccc2nc(SCc3ccc(OCc4ccccc4)cc3)[nH]c2c1
Show InChI InChI=1S/C22H20N2O2S/c1-25-19-11-12-20-21(13-19)24-22(23-20)27-15-17-7-9-18(10-8-17)26-14-16-5-3-2-4-6-16/h2-13H,14-15H2,1H3,(H,23,24)
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310n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50158463
PNG
((3,5-dibromo-4-methoxyphenyl)(2-ethylbenzofuran-3-...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(Br)c(OC)c(Br)c1
Show InChI InChI=1S/C18H14Br2O3/c1-3-14-16(11-6-4-5-7-15(11)23-14)17(21)10-8-12(19)18(22-2)13(20)9-10/h4-9H,3H2,1-2H3
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370n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50336978
PNG
(CHEMBL1672630 | N-(5-(3-chloropyridin-4-yl)-6-(pyr...)
Show SMILES Fc1cnccc1-c1ncc(NC(=O)C2CC2)nc1-c1ccncc1
Show InChI InChI=1S/C18H14FN5O/c19-14-9-21-8-5-13(14)17-16(11-3-6-20-7-4-11)23-15(10-22-17)24-18(25)12-1-2-12/h3-10,12H,1-2H2,(H,23,24,25)
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700n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


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


(Homo sapiens (human))
BDBM50380520
PNG
(CHEMBL2018903)
Show SMILES CCCCSc1nc2ccc(OC)cc2[nH]1
Show InChI InChI=1S/C12H16N2OS/c1-3-4-7-16-12-13-10-6-5-9(15-2)8-11(10)14-12/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
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750n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380509
PNG
(CHEMBL2018924)
Show SMILES COc1ccc2nc(SCc3ccc4ccccc4n3)[nH]c2c1
Show InChI InChI=1S/C18H15N3OS/c1-22-14-8-9-16-17(10-14)21-18(20-16)23-11-13-7-6-12-4-2-3-5-15(12)19-13/h2-10H,11H2,1H3,(H,20,21)
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850n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380524
PNG
(CHEMBL2018910)
Show SMILES COc1ccc2nc(SCC(C)(C)C)[nH]c2c1
Show InChI InChI=1S/C13H18N2OS/c1-13(2,3)8-17-12-14-10-6-5-9(16-4)7-11(10)15-12/h5-7H,8H2,1-4H3,(H,14,15)
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1.00E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50380529
PNG
(CHEMBL2018915)
Show SMILES COc1ccc2nc(SCc3ccccc3)[nH]c2c1
Show InChI InChI=1S/C15H14N2OS/c1-18-12-7-8-13-14(9-12)17-15(16-13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
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1.10E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50158467
PNG
(2-(3,5-dibromo-4-hydroxyphenyl)-1-(2-ethylbenzofur...)
Show SMILES CCc1oc2ccccc2c1C(=O)Cc1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C18H14Br2O3/c1-2-15-17(11-5-3-4-6-16(11)23-15)14(21)9-10-7-12(19)18(22)13(20)8-10/h3-8,22H,2,9H2,1H3
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1.60E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50380525
PNG
(CHEMBL2018911)
Show SMILES COc1ccc2nc(SCC3CC3)[nH]c2c1
Show InChI InChI=1S/C12H14N2OS/c1-15-9-4-5-10-11(6-9)14-12(13-10)16-7-8-2-3-8/h4-6,8H,2-3,7H2,1H3,(H,13,14)
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1.94E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50158469
PNG
((3,5-dibromo-4-hydroxyphenyl)(2-methylbenzofuran-3...)
Show SMILES Cc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C16H10Br2O3/c1-8-14(10-4-2-3-5-13(10)21-8)15(19)9-6-11(17)16(20)12(18)7-9/h2-7,20H,1H3
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2.40E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50380512
PNG
(CHEMBL2019022)
Show SMILES COc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H13N3OS/c1-18-11-5-6-12-13(8-11)17-14(16-12)19-9-10-4-2-3-7-15-10/h2-8H,9H2,1H3,(H,16,17)
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2.43E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50158457
PNG
((4-hydroxyphenyl)(2-methylbenzofuran-3-yl)methanon...)
Show SMILES Cc1oc2ccccc2c1C(=O)c1ccc(O)cc1
Show InChI InChI=1S/C16H12O3/c1-10-15(13-4-2-3-5-14(13)19-10)16(18)11-6-8-12(17)9-7-11/h2-9,17H,1H3
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2.50E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50336977
PNG
(CHEMBL1672627 | N-[5-(3-Fluoropyridin-4-yl)-6-pyri...)
Show SMILES Fc1cnccc1-c1ncc(NC(=O)C2CC2)nc1-c1cccnc1
Show InChI InChI=1S/C18H14FN5O/c19-14-9-21-7-5-13(14)17-16(12-2-1-6-20-8-12)23-15(10-22-17)24-18(25)11-3-4-11/h1-2,5-11H,3-4H2,(H,23,24,25)
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2.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes


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


(Homo sapiens (human))
BDBM50380516
PNG
(CHEMBL2019025)
Show SMILES FC(F)Oc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C14H11F2N3OS/c15-13(16)20-10-4-5-11-12(7-10)19-14(18-11)21-8-9-3-1-2-6-17-9/h1-7,13H,8H2,(H,18,19)
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3.20E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM85509
PNG
(CAS_55142-85-3 | NSC_5472 | Ticlopidine)
Show SMILES Clc1ccccc1CN1CCc2sccc2C1
Show InChI InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
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3.30E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2C19


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


(Homo sapiens (human))
BDBM50158462
PNG
((4-(dimethylamino)phenyl)(2-ethylbenzofuran-3-yl)m...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1ccc(cc1)N(C)C
Show InChI InChI=1S/C19H19NO2/c1-4-16-18(15-7-5-6-8-17(15)22-16)19(21)13-9-11-14(12-10-13)20(2)3/h5-12H,4H2,1-3H3
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3.70E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(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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3.70E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50158459
PNG
((3-hydroxyphenyl)(2-methylbenzofuran-3-yl)methanon...)
Show SMILES Cc1oc2ccccc2c1C(=O)c1cccc(O)c1
Show InChI InChI=1S/C16H12O3/c1-10-15(13-7-2-3-8-14(13)19-10)16(18)11-5-4-6-12(17)9-11/h2-9,17H,1H3
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4.50E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50158466
PNG
((4-methoxyphenyl)(2-methylbenzofuran-3-yl)methanon...)
Show SMILES COc1ccc(cc1)C(=O)c1c(C)oc2ccccc12
Show InChI InChI=1S/C17H14O3/c1-11-16(14-5-3-4-6-15(14)20-11)17(18)12-7-9-13(19-2)10-8-12/h3-10H,1-2H3
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4.50E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50380519
PNG
(CHEMBL2018905)
Show SMILES CCCSc1nc2ccc(OC)cc2[nH]1
Show InChI InChI=1S/C11H14N2OS/c1-3-6-15-11-12-9-5-4-8(14-2)7-10(9)13-11/h4-5,7H,3,6H2,1-2H3,(H,12,13)
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4.79E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50333117
PNG
((2R,3S)-2,3-bis(2,4-difluorophenyl)-1-(1H-1,2,4-tr...)
Show SMILES C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
Show InChI InChI=1S/C16H14F3N5O/c1-10(15-14(19)5-20-7-22-15)16(25,6-24-9-21-8-23-24)12-3-2-11(17)4-13(12)18/h2-5,7-10,25H,6H2,1H3/t10-,16+/m0/s1
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5.10E+3n/an/an/an/an/an/an/an/a



Indiana University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes assessed as S-mephenytoin 4'-hydroxylation after 60 mins by Dixon plot analysis


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


(Homo sapiens (human))
BDBM50158465
PNG
((4-hydroxy-3,5-diiodophenyl)(2-methylbenzofuran-3-...)
Show SMILES Cc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
Show InChI InChI=1S/C16H10I2O3/c1-8-14(10-4-2-3-5-13(10)21-8)15(19)9-6-11(17)16(20)12(18)7-9/h2-7,20H,1H3
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7.20E+3n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50380517
PNG
(CHEMBL2019026)
Show SMILES Nc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C13H12N4S/c14-9-4-5-11-12(7-9)17-13(16-11)18-8-10-3-1-2-6-15-10/h1-7H,8,14H2,(H,16,17)
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9.90E+3n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50336507
PNG
(4-pyridinecarbohydrazide(Isoniazid) | CHEMBL64 | D...)
Show SMILES NNC(=O)c1ccncc1
Show InChI InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)
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1.00E+4n/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 2C19 evaluated using Tolbutamide


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


(Homo sapiens (human))
BDBM50380513
PNG
(CHEMBL2019023)
Show SMILES CCOc1ccc2nc(SCc3ccccn3)[nH]c2c1
Show InChI InChI=1S/C15H15N3OS/c1-2-19-12-6-7-13-14(9-12)18-15(17-13)20-10-11-5-3-4-8-16-11/h3-9H,2,10H2,1H3,(H,17,18)
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1.09E+4n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C19 using 3-O-methylfluorescein as substrate preincubated for 3 mins


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


(Homo sapiens (human))
BDBM50158468
PNG
(CHEMBL390613 | cyclohexyl(2-methylbenzofuran-3-yl)...)
Show SMILES Cc1oc2ccccc2c1C(=O)C1CCCCC1
Show InChI InChI=1S/C16H18O2/c1-11-15(13-9-5-6-10-14(13)18-11)16(17)12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8H2,1H3
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1.30E+4n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50158461
PNG
((2,6-dichloropyridin-4-yl)(2-ethylbenzofuran-3-yl)...)
Show SMILES CCc1oc2ccccc2c1C(=O)c1cc(Cl)nc(Cl)c1
Show InChI InChI=1S/C16H11Cl2NO2/c1-2-11-15(10-5-3-4-6-12(10)21-11)16(20)9-7-13(17)19-14(18)8-9/h3-8H,2H2,1H3
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1.30E+4n/an/an/an/an/an/an/an/a



Washington State University

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C19


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


(Homo sapiens (human))
BDBM50397662
PNG
(CLOPIDOGREL)
Show SMILES COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl
Show InChI InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
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PubMed
1.43E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2C19


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


(Homo sapiens (human))
BDBM50363928
PNG
(CHEMBL1951575)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O6S/c1-28(2,3)32-27(36)17-6-8-23(39-24-14-21(31)18(11-19(24)29)13-26(34)35)22(12-17)33-40(37,38)25-9-7-16(10-20(25)30)15-4-5-15/h6-12,14-15,33H,4-5,13H2,1-3H3,(H,32,36)(H,34,35)
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PubMed
>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate after 5 to 30 mins by LC-MS/MS analysis


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


(Homo sapiens (human))
BDBM50088490
PNG
(CHEMBL3526979)
Show SMILES CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/s2
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PubMed
>3.00E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human liver microsomes using (S)-Mephenytoin as substrate after 5 to 30 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
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