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Compile Data Set for Download or QSAR

Found 311 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 2C8' AND taxid = 9606   
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 2C8


(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
1.10E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6-hydroxylation after 20 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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1.20E+3n/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 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM18957
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Show InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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1.50E+3n/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 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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1.80E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Biphasic inhibition of CYP2C8 in human liver microsomes assessed as montelukast 36-hydroxylation after 20 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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2.70E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Linear mixed inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6-hydroxylation after 20 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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6.00E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Competitive inhibition of CYP2C8 in human liver microsomes assessed as rosiglitazone demethylation after 20 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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6.90E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Linear mixed inhibition of CYP2C8 in human liver microsomes assessed as rosiglitazone demethylation after 20 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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7.30E+3n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Biphasic inhibition of CYP2C8 in human liver microsomes assessed as montelukast 36-hydroxylation after 20 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM58922
PNG
(MLS001304727 | MONTELUKAST Na | SMR000469188 | cid...)
Show SMILES CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC([O-])=O)CC1)c1cccc(\C=C\c2ccc3ccc(Cl)cc3n2)c1
Show InChI InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/p-1/b15-10+/t32-/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



University of Helsinki

Curated by ChEMBL


Assay Description
Inhibition of recombinant human CYP2C8 expressed in microsomes isolated from baculovirus infected insect cell after 3 mins


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM81939
PNG
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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1.75E+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 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50397663
PNG
(CHEMBL2181817)
Show SMILES Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1
Show InChI InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1
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2.00E+4n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP2C8 in human liver microsomes


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50088489
PNG
(CHEMBL3527324)
Show SMILES CC(C)(CO)NC(=O)c1ccc(Oc2cc(F)c(CC(O)=O)cc2Cl)c(NS(=O)(=O)c2ccc(cc2Cl)C2CC2)c1
Show InChI InChI=1S/C28H27Cl2FN2O7S/c1-28(2,14-34)32-27(37)17-5-7-23(40-24-13-21(31)18(10-19(24)29)12-26(35)36)22(11-17)33-41(38,39)25-8-6-16(9-20(25)30)15-3-4-15/h5-11,13,15,33-34H,3-4,12,14H2,1-2H3,(H,32,37)(H,35,36)
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3.17E+4n/an/an/an/an/an/an/an/a



Amgen, Inc

Curated by ChEMBL


Assay Description
Inhibition of recombinant CYP2C8 (unknown origin) treated with AMG 853


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM112777
PNG
(NORTRIPTYLINE | US8629135, SW-02)
Show SMILES CNCCC=C1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
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4.99E+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 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM18957
PNG
((2-{4-[(2-butyl-1-benzofuran-3-yl)carbonyl]-2,6-di...)
Show SMILES CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
Show InChI InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
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5.12E+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 2C8 measured by paclitaxel hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50105417
PNG
(CHEMBL1089 | Nardil | PHENELZINE | Phenethyl-hydra...)
Show SMILES NNCCc1ccccc1
Show InChI InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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5.43E+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 2C8 measured by paclitaxel hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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1.70E+5n/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 2C8 measured by paclitaxel hydroxylation using human liver microsomes


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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2.94E+5n/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 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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3.74E+5n/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 2C8 measured by paclitaxel hydroxylation using a recombinant system


Curr Drug Metab 6: 413-54 (2005)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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 43n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384475
PNG
(CHEMBL2036225)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)Cc2ccccc2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C23H20FN5O3S/c1-33(31,32)21-9-7-17(8-10-21)15-29(22(30)11-16-5-3-2-4-6-16)20-13-18(12-19(24)14-20)23-25-27-28-26-23/h2-10,12-14H,11,15H2,1H3,(H,25,26,27,28)
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n/an/a 50n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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 CYP2C8 (unknown origin)


J Med Chem 58: 8200-15 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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 54n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384473
PNG
(CHEMBL2036222)
Show SMILES CC(C)CC(=O)N(Cc1ccc(cc1)S(C)(=O)=O)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O3S/c1-13(2)8-19(27)26(12-14-4-6-18(7-5-14)30(3,28)29)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h4-7,9-11,13H,8,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 79n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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 86n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50090462
PNG
(CHEMBL3581693)
Show SMILES CC\C(=C(\c1ccc(\C=C\C(O)=O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl
Show InChI InChI=1S/C26H20ClFN2O2/c1-2-21(22-10-9-20(28)14-23(22)27)26(18-8-11-24-19(13-18)15-29-30-24)17-6-3-16(4-7-17)5-12-25(31)32/h3-15H,2H2,1H3,(H,29,30)(H,31,32)/b12-5+,26-21+
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n/an/a<100n/an/an/an/an/an/a



Seragon Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50438845
PNG
(CHEMBL2413882)
Show SMILES CC(C)(C)n1nnnc1C(N1CCCC1)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H28ClN7/c1-25(2,3)33-24(29-30-31-33)23(32-13-4-5-14-32)17-7-6-8-19(15-17)28-21-11-12-27-22-16-18(26)9-10-20(21)22/h6-12,15-16,23H,4-5,13-14H2,1-3H3,(H,27,28)
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n/an/a 120n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384474
PNG
(CHEMBL2036223)
Show SMILES CS(=O)(=O)c1ccc(CN(C(=O)C2CCCC2)c2cc(F)cc(c2)-c2nnn[nH]2)cc1
Show InChI InChI=1S/C21H22FN5O3S/c1-31(29,30)19-8-6-14(7-9-19)13-27(21(28)15-4-2-3-5-15)18-11-16(10-17(22)12-18)20-23-25-26-24-20/h6-12,15H,2-5,13H2,1H3,(H,23,24,25,26)
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n/an/a 220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50438846
PNG
(CHEMBL2413881)
Show SMILES CCN(CC)C(c1nnnn1C(C)(C)C)c1cccc(Nc2ccnc3cc(Cl)ccc23)c1
Show InChI InChI=1S/C25H30ClN7/c1-6-32(7-2)23(24-29-30-31-33(24)25(3,4)5)17-9-8-10-19(15-17)28-21-13-14-27-22-16-18(26)11-12-20(21)22/h8-16,23H,6-7H2,1-5H3,(H,27,28)
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n/an/a 220n/an/an/an/an/an/a



University of Cape Town

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes assessed as paclitaxel 6alpha-hydroxylation after 20 mins by LC-MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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n/an/a 250n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384469
PNG
(CHEMBL2036017)
Show SMILES CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H23N5O2/c1-3-4-8-19(26)25(14-15-9-11-18(27-2)12-10-15)17-7-5-6-16(13-17)20-21-23-24-22-20/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,21,22,23,24)
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n/an/a 320n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50440368
PNG
(CHEMBL2425146)
Show SMILES Cc1ccc(cc1)-n1nc(cc1NC(=O)Nc1ccc(cc1)-n1ccnc1)C(C)(C)C
Show InChI InChI=1S/C24H26N6O/c1-17-5-9-20(10-6-17)30-22(15-21(28-30)24(2,3)4)27-23(31)26-18-7-11-19(12-8-18)29-14-13-25-16-29/h5-16H,1-4H3,(H2,26,27,31)
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n/an/a 400n/an/an/an/an/an/a



Merck KGaA

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50125972
PNG
(CHEMBL3627894)
Show SMILES COc1cc2nc([nH]c2cc1Cl)[C@@H](CNC(=O)c1c(Cl)cc(cc1Cl)-n1cnc(C)n1)c1cccc(F)c1
Show InChI InChI=1/C26H20Cl3FN6O2/c1-13-32-12-36(35-13)16-7-19(28)24(20(29)8-16)26(37)31-11-17(14-4-3-5-15(30)6-14)25-33-21-9-18(27)23(38-2)10-22(21)34-25/h3-10,12,17H,11H2,1-2H3,(H,31,37)(H,33,34)/t17-/s2
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n/an/a 456n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384470
PNG
(CHEMBL2036030)
Show SMILES CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C20H22FN5O2/c1-4-19(27)26(12-14-6-5-7-18(8-14)28-13(2)3)17-10-15(9-16(21)11-17)20-22-24-25-23-20/h5-11,13H,4,12H2,1-3H3,(H,22,23,24,25)
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n/an/a 470n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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n/an/a 510n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384471
PNG
(CHEMBL2036203)
Show SMILES CCCCC(=O)N(Cc1ccc2OCCOc2c1)c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H23N5O3/c1-2-3-7-20(27)26(14-15-8-9-18-19(12-15)29-11-10-28-18)17-6-4-5-16(13-17)21-22-24-25-23-21/h4-6,8-9,12-13H,2-3,7,10-11,14H2,1H3,(H,22,23,24,25)
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n/an/a 570n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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n/an/a 680n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50446755
PNG
(CHEMBL3114608)
Show SMILES O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(CC1)Oc1ccc(cc1)-c1nnn[nH]1
Show InChI InChI=1S/C22H24N6O2/c29-22(23-20-14-19(20)15-4-2-1-3-5-15)28-12-10-18(11-13-28)30-17-8-6-16(7-9-17)21-24-26-27-25-21/h1-9,18-20H,10-14H2,(H,23,29)(H,24,25,26,27)/t19-,20+/m1/s1
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n/an/a 800n/an/an/an/an/an/a



Dainippon Sumitomo Pharma Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes after 10 mins by LC/MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM31774
PNG
(CHEMBL104 | Canesten | Clotrimazole | Lotrimin | M...)
Show SMILES Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Show InChI InChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
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n/an/a 803n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 8 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50396534
PNG
(CHEMBL2171124)
Show SMILES Cn1cc(-c2ccc3N(CCc3c2)C(=O)Cc2cccc(c2)C(F)(F)F)c2c(N)ncnc12
Show InChI InChI=1S/C24H20F3N5O/c1-31-12-18(21-22(28)29-13-30-23(21)31)15-5-6-19-16(11-15)7-8-32(19)20(33)10-14-3-2-4-17(9-14)24(25,26)27/h2-6,9,11-13H,7-8,10H2,1H3,(H2,28,29,30)
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n/an/a 890n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 5 to 60 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50384476
PNG
(CHEMBL2036217)
Show SMILES CCC(=O)N(Cc1cccc(O)c1)c1cc(F)cc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C17H16FN5O2/c1-2-16(25)23(10-11-4-3-5-15(24)6-11)14-8-12(7-13(18)9-14)17-19-21-22-20-17/h3-9,24H,2,10H2,1H3,(H,19,20,21,22)
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n/an/a 970n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant CYP2C8 incubated for 15 mins prior to substrate addition measured after 30 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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n/an/a 990n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50397798
PNG
(CHEMBL2177836)
Show SMILES CC(=O)Nc1cccc(c1)-c1ccc2nc(-c3cccnc3N)n(-c3ccc(CNC(=O)c4cccc(F)c4)cc3)c2n1
Show InChI InChI=1S/C33H26FN7O2/c1-20(42)38-25-8-3-5-22(18-25)28-14-15-29-32(39-28)41(31(40-29)27-9-4-16-36-30(27)35)26-12-10-21(11-13-26)19-37-33(43)23-6-2-7-24(34)17-23/h2-18H,19H2,1H3,(H2,35,36)(H,37,43)(H,38,42)
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n/an/a 1.00E+3n/an/an/an/an/an/a



ArQule Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 10 mins


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50209508
PNG
(CHEMBL242983 | N-(2-(4-(4-(3,4-dimethoxybenzyl)pip...)
Show SMILES COc1ccc(CN2CCN(CC2)c2ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc2)cc1OC
Show InChI InChI=1S/C38H39N5O6/c1-46-33-14-9-25(19-34(33)47-2)24-42-15-17-43(18-16-42)29-12-10-28(11-13-29)40-38(45)30-21-35(48-3)36(49-4)22-32(30)41-37(44)27-20-26-7-5-6-8-31(26)39-23-27/h5-14,19-23H,15-18,24H2,1-4H3,(H,40,45)(H,41,44)
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n/an/a 1.08E+3n/an/an/an/an/an/a



Université Laval

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C8 expressed in insect microsome after 30 mins


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.39E+3n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 8 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50012060
PNG
(CHEMBL3263640)
Show SMILES Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1-c1nc(Nc2ccc(cc2)C(=O)N2CCOCC2)c2nc[nH]c2n1
Show InChI InChI=1S/C34H35N7O3/c1-21-26(6-5-7-27(21)38-32(42)22-8-12-24(13-9-22)34(2,3)4)29-39-30-28(35-20-36-30)31(40-29)37-25-14-10-23(11-15-25)33(43)41-16-18-44-19-17-41/h5-15,20H,16-19H2,1-4H3,(H,38,42)(H2,35,36,37,39,40)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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n/an/a 1.44E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50101815
PNG
(CHEBI:7550 | NICARDIPINE | Nicardipine)
Show SMILES COC(=O)C1=C(C)NC(C)=C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OCCN(C)Cc1ccccc1
Show InChI InChI=1/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3
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n/an/a 1.56E+3n/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate after 8 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50125977
PNG
(CHEMBL3627897)
Show SMILES Cc1ncn(n1)-c1cc(Cl)c(C(=O)NC[C@@H](c2cccc(F)c2)c2ccc3[nH]c(C)nc3c2)c(Cl)c1
Show InChI InChI=1/C26H21Cl2FN6O/c1-14-31-13-35(34-14)19-10-21(27)25(22(28)11-19)26(36)30-12-20(16-4-3-5-18(29)8-16)17-6-7-23-24(9-17)33-15(2)32-23/h3-11,13,20H,12H2,1-2H3,(H,30,36)(H,32,33)/t20-/s2
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n/an/a 1.57E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


Bioorg Med Chem Lett 25: 4945-9 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM50397663
PNG
(CHEMBL2181817)
Show SMILES Cc1ccc(C)c(OCCCC(C)(C)C(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1
Show InChI InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 in human liver microsomes in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair
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