Assay Detail
ADMET
CHEMBL832816
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Inhibitory concentration against human cytochrome P450 2A6
48
Total Activities
48
Compounds Tested
1
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | ADMET |
| Organism | Homo sapiens |
| 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 | 4.98 | 6.26 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL192643 | — | — | 1 | 6.26 |
| CHEMBL191864 | — | — | 1 | 6.17 |
| CHEMBL195036 | — | — | 1 | 5.77 |
| CHEMBL195895 | — | — | 1 | 5.62 |
| CHEMBL195820 | — | — | 1 | 5.60 |
| CHEMBL191357 | — | — | 1 | 5.60 |
| CHEMBL405 | AMPHETAMINE | 4.0 | 1 | 5.46 |
| CHEMBL15972 | BENZALDEHYDE | -1.0 | 1 | 5.41 |
| CHEMBL610 | PHENETHYLAMINE | — | 1 | 5.36 |
| CHEMBL190927 | — | — | 1 | 5.31 |
| CHEMBL161598 | ANISALDEHYDE | — | 1 | 5.29 |
| CHEMBL103299 | — | — | 1 | 5.28 |
| CHEMBL372646 | — | — | 1 | 5.27 |
| CHEMBL447481 | — | — | 1 | 5.17 |
| CHEMBL370524 | — | — | 1 | 5.08 |
| CHEMBL194983 | — | — | 1 | 5.00 |
| CHEMBL370944 | — | — | 1 | 4.92 |
| CHEMBL364891 | — | — | 1 | 4.82 |
| CHEMBL190982 | 1,4-DICHLOROBENZENE | — | 1 | 4.77 |
| CHEMBL195338 | — | — | 1 | 4.75 |
| CHEMBL191664 | — | — | 1 | 4.68 |
| CHEMBL191667 | — | — | 1 | 4.60 |
| CHEMBL16293 | NAPHTHALENE | 1.0 | 1 | 4.60 |
| CHEMBL382541 | — | — | 1 | 4.58 |
| CHEMBL435106 | — | — | 1 | 4.51 |
| CHEMBL373024 | — | — | 1 | 4.51 |
| CHEMBL383808 | — | — | 1 | 4.47 |
| CHEMBL191745 | — | — | 1 | 4.44 |
| CHEMBL193373 | — | — | 1 | 4.28 |
| CHEMBL195407 | — | — | 1 | 4.23 |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL192643 | — | IC50 | = | 550.0 | nM | 6.26 |
| CHEMBL191864 | — | IC50 | = | 670.0 | nM | 6.17 |
| CHEMBL195036 | — | IC50 | = | 1700.0 | nM | 5.77 |
| CHEMBL195895 | — | IC50 | = | 2400.0 | nM | 5.62 |
| CHEMBL195820 | — | IC50 | = | 2500.0 | nM | 5.60 |
| CHEMBL191357 | — | IC50 | = | 2500.0 | nM | 5.60 |
| CHEMBL405 | AMPHETAMINE | IC50 | = | 3500.0 | nM | 5.46 |
| CHEMBL15972 | BENZALDEHYDE | IC50 | = | 3920.0 | nM | 5.41 |
| CHEMBL610 | PHENETHYLAMINE | IC50 | = | 4410.0 | nM | 5.36 |
| CHEMBL190927 | — | IC50 | = | 4880.0 | nM | 5.31 |
| CHEMBL161598 | ANISALDEHYDE | IC50 | = | 5150.0 | nM | 5.29 |
| CHEMBL103299 | — | IC50 | = | 5300.0 | nM | 5.28 |
| CHEMBL372646 | — | IC50 | = | 5400.0 | nM | 5.27 |
| CHEMBL447481 | — | IC50 | = | 6700.0 | nM | 5.17 |
| CHEMBL370524 | — | IC50 | = | 8300.0 | nM | 5.08 |
| CHEMBL194983 | — | IC50 | = | 10000.0 | nM | 5.00 |
| CHEMBL370944 | — | IC50 | = | 12000.0 | nM | 4.92 |
| CHEMBL364891 | — | IC50 | = | 15000.0 | nM | 4.82 |
| CHEMBL190982 | 1,4-DICHLOROBENZENE | IC50 | = | 17000.0 | nM | 4.77 |
| CHEMBL195338 | — | IC50 | = | 18000.0 | nM | 4.75 |
| CHEMBL191664 | — | IC50 | = | 21000.0 | nM | 4.68 |
| CHEMBL191667 | — | IC50 | = | 25000.0 | nM | 4.60 |
| CHEMBL16293 | NAPHTHALENE | IC50 | = | 25000.0 | nM | 4.60 |
| CHEMBL382541 | — | IC50 | = | 26000.0 | nM | 4.58 |
| CHEMBL435106 | — | IC50 | = | 31000.0 | nM | 4.51 |
| CHEMBL373024 | — | IC50 | = | 31000.0 | nM | 4.51 |
| CHEMBL383808 | — | IC50 | = | 34000.0 | nM | 4.47 |
| CHEMBL191745 | — | IC50 | = | 36000.0 | nM | 4.44 |
| CHEMBL193373 | — | IC50 | = | 52000.0 | nM | 4.28 |
| CHEMBL195407 | — | IC50 | = | 59000.0 | nM | 4.23 |
| CHEMBL364698 | — | IC50 | = | 60000.0 | nM | 4.22 |
| CHEMBL195857 | — | IC50 | = | 62000.0 | nM | 4.21 |
| CHEMBL46730 | PHENANTHRENE | IC50 | = | 97000.0 | nM | 4.01 |
| CHEMBL195661 | — | IC50 | = | 200000.0 | nM | - |
| CHEMBL194502 | — | IC50 | = | 280000.0 | nM | - |
| CHEMBL194876 | — | IC50 | = | 400000.0 | nM | - |
| CHEMBL9732 | R-NICOTINE | IC50 | = | 580000.0 | nM | - |
| CHEMBL192418 | — | IC50 | = | 830000.0 | nM | - |
| CHEMBL194711 | — | IC50 | > | 100000.0 | nM | - |
| CHEMBL363803 | — | IC50 | = | 130000.0 | nM | - |
| CHEMBL122617 | 1-NAPHTHOL | IC50 | = | 130000.0 | nM | - |
| CHEMBL194931 | QUINALDINE | IC50 | = | 190000.0 | nM | - |
| CHEMBL364705 | — | IC50 | > | 60000.0 | nM | - |
| CHEMBL276334 | — | IC50 | = | 150000.0 | nM | - |
| CHEMBL192267 | — | IC50 | = | 2000000.0 | nM | - |
| CHEMBL578211 | COTININE | IC50 | = | 35000000.0 | nM | - |
| CHEMBL195537 | — | IC50 | > | 600000.0 | nM | - |
| CHEMBL14126 | BETANAPHTHOL | IC50 | = | 140000.0 | nM | - |