Assay Detail
ADMET
CHEMBL1023676
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Inhibition of mouse CYP2A5
42
Total Activities
42
Compounds Tested
1
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | ADMET |
| Organism | Mus musculus |
| Confidence | 9 — Direct single protein target |
| Curated By | Intermediate |
Publication
Exploring QSAR and QAAR for inhibitors of cytochrome P450 2A6 and 2A5 enzymes using GFA and G/PLS techniques.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| IC50 | 42 | 4.97 | 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 |
| CHEMBL447481 | — | — | 1 | 5.39 |
| CHEMBL194711 | — | — | 1 | 5.36 |
| CHEMBL195857 | — | — | 1 | 5.34 |
| CHEMBL191667 | — | — | 1 | 5.32 |
| CHEMBL370944 | — | — | 1 | 5.32 |
| 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 |
| CHEMBL276334 | — | — | 1 | 4.89 |
| CHEMBL195338 | — | — | 1 | 4.85 |
| CHEMBL373024 | — | — | 1 | 4.85 |
| CHEMBL193373 | — | — | 1 | 4.85 |
| CHEMBL383808 | — | — | 1 | 4.62 |
| CHEMBL382541 | — | — | 1 | 4.62 |
| CHEMBL46730 | PHENANTHRENE | 1.0 | 1 | 4.58 |
| CHEMBL363803 | — | — | 1 | 4.50 |
| CHEMBL435106 | — | — | 1 | 4.47 |
| CHEMBL194502 | — | — | 1 | 4.40 |
| CHEMBL364705 | — | — | 1 | 4.22 |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL190982 | 1,4-DICHLOROBENZENE | IC50 | = | 1000.0 | nM | 6.00 |
| CHEMBL195036 | — | IC50 | = | 1399.59 | nM | 5.85 |
| CHEMBL194983 | — | IC50 | = | 1698.24 | nM | 5.77 |
| CHEMBL195407 | — | IC50 | = | 2197.86 | nM | 5.66 |
| CHEMBL195820 | — | IC50 | = | 2398.83 | nM | 5.62 |
| CHEMBL192643 | — | IC50 | = | 2500.35 | nM | 5.60 |
| CHEMBL447481 | — | IC50 | = | 4102.04 | nM | 5.39 |
| CHEMBL194711 | — | IC50 | = | 4395.42 | nM | 5.36 |
| CHEMBL195857 | — | IC50 | = | 4602.57 | nM | 5.34 |
| CHEMBL191667 | — | IC50 | = | 4797.33 | nM | 5.32 |
| CHEMBL370944 | — | IC50 | = | 4797.33 | nM | 5.32 |
| CHEMBL191357 | — | IC50 | = | 5495.41 | nM | 5.26 |
| CHEMBL364891 | — | IC50 | = | 5495.41 | nM | 5.26 |
| CHEMBL195895 | — | IC50 | = | 6998.42 | nM | 5.16 |
| CHEMBL191864 | — | IC50 | = | 7294.58 | nM | 5.14 |
| CHEMBL191664 | — | IC50 | = | 9705.1 | nM | 5.01 |
| CHEMBL370524 | — | IC50 | = | 9908.32 | nM | 5.00 |
| CHEMBL372646 | — | IC50 | = | 11994.99 | nM | 4.92 |
| CHEMBL191745 | — | IC50 | = | 13001.7 | nM | 4.89 |
| CHEMBL276334 | — | IC50 | = | 13001.7 | nM | 4.89 |
| CHEMBL193373 | — | IC50 | = | 13995.87 | nM | 4.85 |
| CHEMBL373024 | — | IC50 | = | 13995.87 | nM | 4.85 |
| CHEMBL195338 | — | IC50 | = | 13995.87 | nM | 4.85 |
| CHEMBL383808 | — | IC50 | = | 23988.33 | nM | 4.62 |
| CHEMBL382541 | — | IC50 | = | 23988.33 | nM | 4.62 |
| CHEMBL46730 | PHENANTHRENE | IC50 | = | 26001.6 | nM | 4.58 |
| CHEMBL363803 | — | IC50 | = | 31988.95 | nM | 4.50 |
| CHEMBL435106 | — | IC50 | = | 33962.53 | nM | 4.47 |
| CHEMBL194502 | — | IC50 | = | 39994.47 | nM | 4.40 |
| CHEMBL364705 | — | IC50 | = | 59979.11 | nM | 4.22 |
| CHEMBL16293 | NAPHTHALENE | IC50 | = | 73960.53 | nM | 4.13 |
| CHEMBL14126 | BETANAPHTHOL | IC50 | = | 77983.01 | nM | 4.11 |
| CHEMBL194931 | QUINALDINE | IC50 | = | 79983.43 | nM | 4.10 |
| CHEMBL195661 | — | IC50 | = | 100000.0 | nM | 4.00 |
| CHEMBL3 | NICOTINE | IC50 | = | 159955.8 | nM | - |
| CHEMBL192267 | — | IC50 | = | 209893.99 | nM | - |
| CHEMBL364698 | — | IC50 | = | 169824.37 | nM | - |
| CHEMBL192418 | — | IC50 | = | 109900.58 | nM | - |
| CHEMBL194876 | — | IC50 | = | 179887.09 | nM | - |
| CHEMBL195537 | — | IC50 | = | 299916.25 | nM | - |
| CHEMBL122617 | 1-NAPHTHOL | IC50 | = | 139958.73 | nM | - |
| CHEMBL664 | — | IC50 | = | 1499684.84 | nM | - |