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There are 368 purchasable compounds for target: Albendazole monooxygenase

Wt: 531.4
BDBM151585
Wt: 581.0
BDBM5445
Wt: 393.4
BDBM5446
Wt: 254.2
BDBM7461
Wt: 82.1
BDBM7884
Wt: 531.4
BDBM8610
Wt: 379.4
BDBM8960
Wt: 288.4
BDBM8885
Wt: 331.4
BDBM11543
Wt: 173.2
BDBM12363
Wt: 189.2
BDBM12364
Wt: 160.2
BDBM12366
Wt: 176.2
BDBM12367
Wt: 145.1
BDBM12368
Wt: 136.1
BDBM12369
Displayed 1 to 15 (of 364 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 151585,5445,5446,7461,7884,8610,8960,8885,11543,12363,12364,12366,12367,12368,12369   
Target
(Institution)
LigandTarget
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 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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Article
PubMed
7n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using midazolam as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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11n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using nifedipine as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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49n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes using testosterone as a substrate by LC/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB | Lapatinib | N-{...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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PubMed
1.70E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4 in human liver microsomes assessed as quasi-irreversible complex formation


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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6.30E+3n/an/an/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Time dependent inhibition of CYP3A4


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12367
PNG
(3-(4-Methylthiazol-2-yl)pyridine | 4-methyl-2-(pyr...)
Show SMILES Cc1csc(n1)-c1cccnc1
Show InChI InChI=1S/C9H8N2S/c1-7-6-12-9(11-7)8-3-2-4-10-5-8/h2-6H,1H3
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2.29E+4 -6.58n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12363
PNG
((5-Phenylfuran-2-yl)methanamine | nicotine 3-heter...)
Show SMILES NCc1ccc(o1)-c1ccccc1
Show InChI InChI=1S/C11H11NO/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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6.30E+4 -5.96n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12364
PNG
((5-Phenylthiophen-2-yl)methanamine | nicotine 3-he...)
Show SMILES NCc1ccc(s1)-c1ccccc1
Show InChI InChI=1S/C11H11NS/c12-8-10-6-7-11(13-10)9-4-2-1-3-5-9/h1-7H,8,12H2
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9.55E+4 -5.70n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12366
PNG
(3-Phenylthiophene | nicotine 3-heteroaromatic anal...)
Show SMILES c1cc(cs1)-c1ccccc1
Show InChI InChI=1S/C10H8S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-8H
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>4.00E+5>-4.82n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12368
PNG
(3-(1H-Pyrazol-3-yl)pyridine | 3-(1H-pyrazol-5-yl)p...)
Show SMILES c1cc(n[nH]1)-c1cccnc1
Show InChI InChI=1S/C8H7N3/c1-2-7(6-9-4-1)8-3-5-10-11-8/h1-6H,(H,10,11)
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>4.00E+5>-4.82n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM12369
PNG
(3-(Pyridin-3-yl)propan-1-amine | nicotine 3-hetero...)
Show SMILES NCCCc1cccnc1
Show InChI InChI=1S/C8H12N2/c9-5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5,9H2
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>4.00E+5>-4.82n/an/an/an/an/a7.537



Human BioMolecular Research Institute



Assay Description
To measure CYP3A4 activity, testosterone 6-hydroxylation was determined. After reactions were terminated, the organic phase was collected and removed...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 0.180n/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Eur J Med Chem 101: 627-39 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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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 CYP3A4 in human liver microsomes using midazolam as substrate after 8 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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US Patent
n/an/a 12n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9173935 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 9.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 activity in human liver microsomes assessed as dibenzo fluuorescene oxidation up to 40 uM


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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US Patent
n/an/a 8.80E+3n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
All procedures were carried out under minimal light in order to prevent degradation of the retinoid samples.Microsomal preparation: one lobe of fresh...


US Patent US9144538 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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US Patent
n/an/a 500n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute ...


US Patent US9144538 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM7884
PNG
(1-methyl-1H-imidazole | US9138393, 1-Methylimidazo...)
Show SMILES Cn1ccnc1
Show InChI InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
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US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Cytochrome P450 is a large and diverse group of enzymes that catalyze the oxidation of organic substances. Some members of the CYP family contribute ...


US Patent US9144538 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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US Patent
n/an/a 8.80E+3n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
Microsomal preparation: One lobe of fresh pig liver is obtained (e.g., at about the time of slaughter from a food-processing company) and immediately...


US Patent US9138393 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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US Patent
n/an/a 500n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...


US Patent US9138393 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 12n/an/an/an/an/an/a



Telormedix SA

US Patent


Assay Description
The interaction of SC12 with cytochrome P450 enzymes was tested using Fluorescent High Throughput P450 assays (Gentest); The IC50s of the compounds w...


US Patent US9180183 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation preincubated for 15 mins by LC-MS/MS analysis in presence...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation preincubated for 15 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM7884
PNG
(1-methyl-1H-imidazole | US9138393, 1-Methylimidazo...)
Show SMILES Cn1ccnc1
Show InChI InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



The Procter & Gamble Company

US Patent


Assay Description
A commercially available P450-GLO Assay kit (Promega Corporation, Madison Wis.) is used to screen various compounds for CYP3A4A inhibition activity. ...


US Patent US9138393 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as midazolam 1'-hydroxylation after 3 mins by LC-MS/MS analysis


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 5.47E+4n/an/an/an/an/an/a



University of Waterloo

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes preincubated for 10 mins by fluorescence assay


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM151585
PNG
(US8987315, Ketoconazole | US9180183, Ketoconazole)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 150n/an/an/an/an/an/a



Innocrin Pharmaceuticals, Inc.

US Patent


Assay Description
Solutions of each test compound were separately prepared at concentrations of 20000, 6000, 2000, 600, 200, and 60 uM by serial dilution with DMSO:MeC...


US Patent US8987315 (2015)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM7461
PNG
(5,7-dihydroxy-2-phenyl-4H-chromen-4-one | 5,7-dihy...)
Show SMILES Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
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n/an/a>5.00E+4n/an/an/an/an/an/a



Sun Yat-Sen University

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM7884
PNG
(1-methyl-1H-imidazole | US9138393, 1-Methylimidazo...)
Show SMILES Cn1ccnc1
Show InChI InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
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n/an/a 2.70E+6n/an/an/an/an/an/a



Jadavpur University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8885
PNG
((1S,2R,10R,11S,14S,15S)-14-hydroxy-2,15-dimethylte...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Basel

Curated by ChEMBL


Assay Description
Binding affinity for Cytochrome P450 3A4; Range = 1-10 uM


Bioorg Med Chem Lett 13: 3643-5 (2003)

More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM8610
PNG
(1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imi...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OC[C@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
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n/an/a 72n/an/an/an/a7.437



Saarland University



Assay Description
To measure CYP3A4 activity, the product of testosterone 6-hydroxylation, 6beta-hydroxytestosterone was determined. After incubation, the reaction was...


Citation and Details
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM11543
PNG
((1S,3S,5S)-2-[(2S)-2-amino-2-(3,5-dihydroxyadamant...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(O)(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14-,16?,17?,18?/m1/s1
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n/an/a>2.00E+5n/an/an/an/an/an/a



Bristol-Myers Squibb Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human liver microsomes assessed as testosterone 6beta-hydroxylation after 3 mins by LC-MS/MS analysis in presence of NADPH


Citation and Details
More data for this
Ligand-Target Pair