Assay Detail
ADMET
CHEMBL661229
Review assay metadata, readout intent, target linkage, and publication context from the same page.
Binding affinity towards cytochrome P450 2C9
33
Total Activities
33
Compounds Tested
1
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | ADMET |
| Confidence | 8 — Homologous single protein target |
| Curated By | Expert |
Publication
Conformer- and alignment-independent model for predicting structurally diverse competitive CYP2C9 inhibitors.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| Ki | 33 | 4.86 | 6.30 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL1109 | SULFAPHENAZOLE | 4.0 | 1 | 6.30 |
| CHEMBL1466 | DICUMAROL | 4.0 | 1 | 5.72 |
| CHEMBL170417 | — | — | 1 | 5.66 |
| CHEMBL603 | ZAFIRLUKAST | 4.0 | 1 | 5.60 |
| CHEMBL170132 | — | — | 1 | 5.48 |
| CHEMBL103 | PROGESTERONE | 4.0 | 1 | 5.26 |
| CHEMBL173038 | — | — | 1 | 5.22 |
| CHEMBL150 | KAEMPFEROL | 1.0 | 1 | 5.22 |
| CHEMBL16 | PHENYTOIN | 4.0 | 1 | 5.22 |
| CHEMBL368348 | (R)-MICONAZOLE | — | 1 | 5.22 |
| CHEMBL814 | FLUVOXAMINE | 4.0 | 1 | 5.07 |
| CHEMBL171602 | — | — | 1 | 4.87 |
| CHEMBL2114277 | — | — | 1 | 4.80 |
| CHEMBL354260 | — | — | 1 | 4.80 |
| CHEMBL353413 | — | — | 1 | 4.77 |
| CHEMBL101 | PHENYLBUTAZONE | 4.0 | 1 | 4.72 |
| CHEMBL171828 | — | — | 1 | 4.70 |
| CHEMBL1464 | WARFARIN | 4.0 | 1 | 4.70 |
| CHEMBL50 | QUERCETIN | 3.0 | 1 | 4.57 |
| CHEMBL1294 | QUINIDINE | 4.0 | 1 | 4.50 |
| CHEMBL1344 | OMEPRAZOLE SULFONE | — | 1 | 4.46 |
| CHEMBL1615209 | DEXRABEPRAZOLE | -1.0 | 1 | 4.44 |
| CHEMBL1627299 | — | — | 1 | 4.43 |
| CHEMBL1503 | OMEPRAZOLE | 4.0 | 1 | 4.35 |
| CHEMBL36 | PYRIMETHAMINE | 4.0 | 1 | 4.29 |
| CHEMBL2110248 | — | — | 1 | 4.22 |
| CHEMBL3526697 | — | — | 1 | 4.19 |
| CHEMBL2110339 | — | — | 1 | 4.19 |
| CHEMBL2110340 | — | — | 1 | 4.03 |
| CHEMBL2096747 | — | — | 1 | - |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL1109 | SULFAPHENAZOLE | Ki | = | 500.0 | nM | 6.30 |
| CHEMBL1466 | DICUMAROL | Ki | = | 1900.0 | nM | 5.72 |
| CHEMBL170417 | — | Ki | = | 2200.0 | nM | 5.66 |
| CHEMBL603 | ZAFIRLUKAST | Ki | = | 2500.0 | nM | 5.60 |
| CHEMBL170132 | — | Ki | = | 3300.0 | nM | 5.48 |
| CHEMBL103 | PROGESTERONE | Ki | = | 5500.0 | nM | 5.26 |
| CHEMBL173038 | — | Ki | = | 6000.0 | nM | 5.22 |
| CHEMBL150 | KAEMPFEROL | Ki | = | 6000.0 | nM | 5.22 |
| CHEMBL16 | PHENYTOIN | Ki | = | 6000.0 | nM | 5.22 |
| CHEMBL368348 | (R)-MICONAZOLE | Ki | = | 6000.0 | nM | 5.22 |
| CHEMBL814 | FLUVOXAMINE | Ki | = | 8500.0 | nM | 5.07 |
| CHEMBL171602 | — | Ki | = | 13600.0 | nM | 4.87 |
| CHEMBL2114277 | — | Ki | = | 16000.0 | nM | 4.80 |
| CHEMBL354260 | — | Ki | = | 16000.0 | nM | 4.80 |
| CHEMBL353413 | — | Ki | = | 17000.0 | nM | 4.77 |
| CHEMBL101 | PHENYLBUTAZONE | Ki | = | 19000.0 | nM | 4.72 |
| CHEMBL171828 | — | Ki | = | 20000.0 | nM | 4.70 |
| CHEMBL1464 | WARFARIN | Ki | = | 20000.0 | nM | 4.70 |
| CHEMBL50 | QUERCETIN | Ki | = | 27000.0 | nM | 4.57 |
| CHEMBL1294 | QUINIDINE | Ki | = | 32000.0 | nM | 4.50 |
| CHEMBL1344 | OMEPRAZOLE SULFONE | Ki | = | 35000.0 | nM | 4.46 |
| CHEMBL1615209 | DEXRABEPRAZOLE | Ki | = | 36000.0 | nM | 4.44 |
| CHEMBL1627299 | — | Ki | = | 37000.0 | nM | 4.43 |
| CHEMBL1503 | OMEPRAZOLE | Ki | = | 45000.0 | nM | 4.35 |
| CHEMBL36 | PYRIMETHAMINE | Ki | = | 51500.0 | nM | 4.29 |
| CHEMBL2110248 | — | Ki | = | 60000.0 | nM | 4.22 |
| CHEMBL3526697 | — | Ki | = | 64000.0 | nM | 4.19 |
| CHEMBL2110339 | — | Ki | = | 64000.0 | nM | 4.19 |
| CHEMBL2110340 | — | Ki | = | 93000.0 | nM | 4.03 |
| CHEMBL2096747 | — | Ki | = | 145000.0 | nM | - |
| CHEMBL163958 | — | Ki | = | 125000.0 | nM | - |
| CHEMBL2110247 | — | Ki | = | 140000.0 | nM | - |
| CHEMBL625 | THIABENDAZOLE | Ki | = | 245000.0 | nM | - |