Assay Detail
ADMET
CHEMBL832818
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Inhibitory concentration against mouse cytochrome P450 2A5
48
Total Activities
48
Compounds Tested
1
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | ADMET |
| Organism | Mus musculus |
| Confidence | 9 — Direct single protein target |
| Curated By | Expert |
Publication
Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| IC50 | 48 | 5.04 | 6.00 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL190982 | 1,4-DICHLOROBENZENE | — | 1 | 6.00 |
| CHEMBL195036 | — | — | 1 | 5.85 |
| CHEMBL194983 | — | — | 1 | 5.77 |
| CHEMBL195407 | — | — | 1 | 5.66 |
| CHEMBL195820 | — | — | 1 | 5.62 |
| CHEMBL192643 | — | — | 1 | 5.60 |
| CHEMBL405 | AMPHETAMINE | 4.0 | 1 | 5.54 |
| CHEMBL610 | PHENETHYLAMINE | — | 1 | 5.52 |
| CHEMBL15972 | BENZALDEHYDE | -1.0 | 1 | 5.48 |
| CHEMBL103299 | — | — | 1 | 5.40 |
| CHEMBL447481 | — | — | 1 | 5.39 |
| CHEMBL194711 | — | — | 1 | 5.36 |
| CHEMBL195857 | — | — | 1 | 5.34 |
| CHEMBL190927 | — | — | 1 | 5.33 |
| CHEMBL191667 | — | — | 1 | 5.32 |
| CHEMBL370944 | — | — | 1 | 5.32 |
| CHEMBL161598 | ANISALDEHYDE | — | 1 | 5.28 |
| CHEMBL364891 | — | — | 1 | 5.26 |
| CHEMBL191357 | — | — | 1 | 5.26 |
| CHEMBL195895 | — | — | 1 | 5.16 |
| CHEMBL191864 | — | — | 1 | 5.14 |
| CHEMBL191664 | — | — | 1 | 5.01 |
| CHEMBL370524 | — | — | 1 | 5.00 |
| CHEMBL372646 | — | — | 1 | 4.92 |
| CHEMBL191745 | — | — | 1 | 4.89 |
| CHEMBL193373 | — | — | 1 | 4.85 |
| CHEMBL373024 | — | — | 1 | 4.85 |
| CHEMBL195338 | — | — | 1 | 4.85 |
| CHEMBL276334 | — | — | 1 | 4.75 |
| CHEMBL382541 | — | — | 1 | 4.62 |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL190982 | 1,4-DICHLOROBENZENE | IC50 | = | 1000.0 | nM | 6.00 |
| CHEMBL195036 | — | IC50 | = | 1400.0 | nM | 5.85 |
| CHEMBL194983 | — | IC50 | = | 1700.0 | nM | 5.77 |
| CHEMBL195407 | — | IC50 | = | 2200.0 | nM | 5.66 |
| CHEMBL195820 | — | IC50 | = | 2400.0 | nM | 5.62 |
| CHEMBL192643 | — | IC50 | = | 2500.0 | nM | 5.60 |
| CHEMBL405 | AMPHETAMINE | IC50 | = | 2850.0 | nM | 5.54 |
| CHEMBL610 | PHENETHYLAMINE | IC50 | = | 3000.0 | nM | 5.52 |
| CHEMBL15972 | BENZALDEHYDE | IC50 | = | 3280.0 | nM | 5.48 |
| CHEMBL103299 | — | IC50 | = | 4000.0 | nM | 5.40 |
| CHEMBL447481 | — | IC50 | = | 4100.0 | nM | 5.39 |
| CHEMBL194711 | — | IC50 | = | 4400.0 | nM | 5.36 |
| CHEMBL195857 | — | IC50 | = | 4600.0 | nM | 5.34 |
| CHEMBL190927 | — | IC50 | = | 4680.0 | nM | 5.33 |
| CHEMBL370944 | — | IC50 | = | 4800.0 | nM | 5.32 |
| CHEMBL191667 | — | IC50 | = | 4800.0 | nM | 5.32 |
| CHEMBL161598 | ANISALDEHYDE | IC50 | = | 5230.0 | nM | 5.28 |
| CHEMBL364891 | — | IC50 | = | 5500.0 | nM | 5.26 |
| CHEMBL191357 | — | IC50 | = | 5500.0 | nM | 5.26 |
| CHEMBL195895 | — | IC50 | = | 7000.0 | nM | 5.16 |
| CHEMBL191864 | — | IC50 | = | 7300.0 | nM | 5.14 |
| CHEMBL191664 | — | IC50 | = | 9700.0 | nM | 5.01 |
| CHEMBL370524 | — | IC50 | = | 9900.0 | nM | 5.00 |
| CHEMBL372646 | — | IC50 | = | 12000.0 | nM | 4.92 |
| CHEMBL191745 | — | IC50 | = | 13000.0 | nM | 4.89 |
| CHEMBL373024 | — | IC50 | = | 14000.0 | nM | 4.85 |
| CHEMBL195338 | — | IC50 | = | 14000.0 | nM | 4.85 |
| CHEMBL193373 | — | IC50 | = | 14000.0 | nM | 4.85 |
| CHEMBL276334 | — | IC50 | = | 18000.0 | nM | 4.75 |
| CHEMBL382541 | — | IC50 | = | 24000.0 | nM | 4.62 |
| CHEMBL383808 | — | IC50 | = | 24000.0 | nM | 4.62 |
| CHEMBL46730 | PHENANTHRENE | IC50 | = | 26000.0 | nM | 4.58 |
| CHEMBL363803 | — | IC50 | = | 32000.0 | nM | 4.50 |
| CHEMBL435106 | — | IC50 | = | 34000.0 | nM | 4.47 |
| CHEMBL194502 | — | IC50 | = | 40000.0 | nM | 4.40 |
| CHEMBL364705 | — | IC50 | = | 60000.0 | nM | 4.22 |
| CHEMBL16293 | NAPHTHALENE | IC50 | = | 74000.0 | nM | 4.13 |
| CHEMBL14126 | BETANAPHTHOL | IC50 | = | 78000.0 | nM | 4.11 |
| CHEMBL194931 | QUINALDINE | IC50 | = | 80000.0 | nM | 4.10 |
| CHEMBL195661 | — | IC50 | = | 100000.0 | nM | 4.00 |
| CHEMBL195537 | — | IC50 | = | 300000.0 | nM | - |
| CHEMBL122617 | 1-NAPHTHOL | IC50 | = | 140000.0 | nM | - |
| CHEMBL9732 | R-NICOTINE | IC50 | = | 160000.0 | nM | - |
| CHEMBL194876 | — | IC50 | = | 180000.0 | nM | - |
| CHEMBL192418 | — | IC50 | = | 110000.0 | nM | - |
| CHEMBL192267 | — | IC50 | = | 210000.0 | nM | - |
| CHEMBL578211 | COTININE | IC50 | = | 1500000.0 | nM | - |
| CHEMBL364698 | — | IC50 | = | 170000.0 | nM | - |