Assay Detail
ADMET
CHEMBL1063294
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Inhibition of CYP3A4
28
Total Activities
28
Compounds Tested
1
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | ADMET |
| Confidence | 8 — Homologous single protein target |
| Curated By | Intermediate |
Publication
Comparative chemometric modeling of cytochrome 3A4 inhibitory activity of structurally diverse compounds using stepwise MLR, FA-MLR, PLS, GFA, G/PLS and ANN techniques.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| IC50 | 28 | 5.40 | 7.30 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL104 | CLOTRIMAZOLE | 4.0 | 1 | 7.30 |
| CHEMBL157101 | KETOCONAZOLE | 4.0 | 1 | 6.70 |
| CHEMBL808 | ECONAZOLE | 4.0 | 1 | 6.37 |
| CHEMBL91 | MICONAZOLE | 4.0 | 1 | 6.07 |
| CHEMBL560579 | PROPICONAZOLE | — | 1 | 5.98 |
| CHEMBL1732 | DIHYDROERGOTAMINE | 4.0 | 1 | 5.52 |
| CHEMBL493 | BROMOCRIPTINE | 4.0 | 1 | 5.52 |
| CHEMBL934 | METYRAPONE | 4.0 | 1 | 5.31 |
| CHEMBL260374 | THIOPERAMIDE | — | 1 | 5.21 |
| CHEMBL1073 | GLIPIZIDE | 4.0 | 1 | 5.13 |
| CHEMBL564085 | TROLEANDOMYCIN | 4.0 | 1 | 5.10 |
| CHEMBL520897 | TRIADIMEFON | — | 1 | 5.03 |
| CHEMBL106 | FLUCONAZOLE | 4.0 | 1 | 4.60 |
| CHEMBL193 | NIFEDIPINE | 4.0 | 1 | 4.33 |
| CHEMBL6966 | VERAPAMIL | 4.0 | 1 | 4.12 |
| CHEMBL1503 | OMEPRAZOLE | 4.0 | 1 | 4.11 |
| CHEMBL76 | CHLOROQUINE | 4.0 | 1 | - |
| CHEMBL1191 | SULFAMETHIZOLE | 4.0 | 1 | - |
| CHEMBL555260 | — | — | 1 | - |
| CHEMBL543 | 1-METHYLIMIDAZOLE | — | 1 | - |
| CHEMBL527 | PIROXICAM | 4.0 | 1 | - |
| CHEMBL23 | DILTIAZEM | 4.0 | 1 | - |
| CHEMBL532 | ERYTHROMYCIN | 4.0 | 1 | - |
| CHEMBL237847 | — | — | 1 | - |
| CHEMBL293391 | — | — | 1 | - |
| CHEMBL30 | CIMETIDINE | 4.0 | 1 | - |
| CHEMBL564109 | TAZANOLAST | 2.0 | 1 | - |
| CHEMBL9861 | TIMOPRAZOLE | 2.0 | 1 | - |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL104 | CLOTRIMAZOLE | IC50 | = | 50.0 | nM | 7.30 |
| CHEMBL157101 | KETOCONAZOLE | IC50 | = | 199.99 | nM | 6.70 |
| CHEMBL808 | ECONAZOLE | IC50 | = | 430.53 | nM | 6.37 |
| CHEMBL91 | MICONAZOLE | IC50 | = | 851.14 | nM | 6.07 |
| CHEMBL560579 | PROPICONAZOLE | IC50 | = | 1039.92 | nM | 5.98 |
| CHEMBL1732 | DIHYDROERGOTAMINE | IC50 | = | 2999.16 | nM | 5.52 |
| CHEMBL493 | BROMOCRIPTINE | IC50 | = | 2999.16 | nM | 5.52 |
| CHEMBL934 | METYRAPONE | IC50 | = | 4931.74 | nM | 5.31 |
| CHEMBL260374 | THIOPERAMIDE | IC50 | = | 6095.37 | nM | 5.21 |
| CHEMBL1073 | GLIPIZIDE | IC50 | = | 7447.32 | nM | 5.13 |
| CHEMBL564085 | TROLEANDOMYCIN | IC50 | = | 7998.34 | nM | 5.10 |
| CHEMBL520897 | TRIADIMEFON | IC50 | = | 9289.66 | nM | 5.03 |
| CHEMBL106 | FLUCONAZOLE | IC50 | = | 25003.45 | nM | 4.60 |
| CHEMBL193 | NIFEDIPINE | IC50 | = | 46989.41 | nM | 4.33 |
| CHEMBL6966 | VERAPAMIL | IC50 | = | 76032.63 | nM | 4.12 |
| CHEMBL1503 | OMEPRAZOLE | IC50 | = | 77983.01 | nM | 4.11 |
| CHEMBL76 | CHLOROQUINE | IC50 | = | 349945.17 | nM | - |
| CHEMBL1191 | SULFAMETHIZOLE | IC50 | = | 835603.02 | nM | - |
| CHEMBL555260 | — | IC50 | = | 430526.61 | nM | - |
| CHEMBL543 | 1-METHYLIMIDAZOLE | IC50 | = | 2697739.43 | nM | - |
| CHEMBL527 | PIROXICAM | IC50 | = | 1000000.0 | nM | - |
| CHEMBL23 | DILTIAZEM | IC50 | = | 217270.12 | nM | - |
| CHEMBL532 | ERYTHROMYCIN | IC50 | = | 132129.56 | nM | - |
| CHEMBL237847 | — | IC50 | = | 767361.49 | nM | - |
| CHEMBL293391 | — | IC50 | = | 1253141.17 | nM | - |
| CHEMBL30 | CIMETIDINE | IC50 | = | 1000000.0 | nM | - |
| CHEMBL564109 | TAZANOLAST | IC50 | = | 289734.36 | nM | - |
| CHEMBL9861 | TIMOPRAZOLE | IC50 | = | 309029.54 | nM | - |