Assay Detail
ADMET
CHEMBL1743539
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Mechanism based inhibition of human cytochrome P450 2A6 measured by coumarin 7-hydroxylation
10
Total Activities
5
Compounds Tested
2
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | ADMET |
| Organism | Homo sapiens |
| Confidence | 9 — Direct single protein target |
| Curated By | Expert |
Publication
Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| Ki | 5 | 5.27 | 6.22 |
| Kinact | 5 | - | - |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL164660 | PSORALEN | 1.0 | 2 | 6.22 |
| CHEMBL416 | METHOXSALEN | 4.0 | 2 | 5.72 |
| CHEMBL242711 | BERGAPTOL | — | 2 | 4.94 |
| CHEMBL24171 | BERGAPTEN | 3.0 | 2 | 4.92 |
| CHEMBL139604 | — | — | 2 | 4.57 |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL164660 | PSORALEN | Ki | = | 600.0 | nM | 6.22 |
| CHEMBL416 | METHOXSALEN | Ki | = | 1900.0 | nM | 5.72 |
| CHEMBL242711 | BERGAPTOL | Ki | = | 11600.0 | nM | 4.94 |
| CHEMBL24171 | BERGAPTEN | Ki | = | 12000.0 | nM | 4.92 |
| CHEMBL139604 | — | Ki | = | 27000.0 | nM | 4.57 |
| CHEMBL416 | METHOXSALEN | Kinact | = | 2.0 | min-1 | - |
| CHEMBL164660 | PSORALEN | Kinact | = | 0.3 | min-1 | - |
| CHEMBL242711 | BERGAPTOL | Kinact | = | 0.02 | min-1 | - |
| CHEMBL24171 | BERGAPTEN | Kinact | = | 0.36 | min-1 | - |
| CHEMBL139604 | — | Kinact | = | 0.14 | min-1 | - |