Assay Detail
ADMET
CHEMBL729206
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Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = apparent inhibition constant)
29
Total Activities
27
Compounds Tested
1
Activity Types
0
Assay Parameters
Assay Information
| Assay Type | ADMET |
| Organism | Homo sapiens |
| Tissue | Liver |
| Subcellular | Microsome |
| Confidence | 9 — Direct single protein target |
| Curated By | Expert |
Publication
Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies.
Activity Statistics
| Type | Count | Avg pChEMBL | Best pChEMBL |
|---|---|---|---|
| Ki | 29 | 5.64 | 7.77 |
Compounds Tested
| Compound | Name | Phase | Activities | Best pChEMBL |
|---|---|---|---|---|
| CHEMBL2079609 | — | — | 1 | 7.77 |
| CHEMBL2079555 | — | — | 1 | 7.51 |
| CHEMBL2092739 | DIHYDROQUINIDINE | — | 1 | 7.18 |
| CHEMBL1294 | QUINIDINE | 4.0 | 1 | 7.10 |
| CHEMBL31410 | CORYNANTHEINE | — | 1 | 7.10 |
| CHEMBL15245 | YOHIMBINE | 3.0 | 1 | 6.75 |
| CHEMBL2079613 | — | — | 1 | 6.28 |
| CHEMBL15477 | — | — | 1 | 6.14 |
| CHEMBL15238 | — | — | 1 | 5.96 |
| CHEMBL498734 | TETRAHYDROALSTONINE | — | 1 | 5.96 |
| CHEMBL3559488 | — | — | 1 | 5.66 |
| CHEMBL278038 | — | — | 1 | 5.54 |
| CHEMBL276308 | CATHENAMINE | — | 1 | 5.50 |
| CHEMBL2079556 | — | — | 1 | 5.46 |
| CHEMBL588934 | HYDROQUININE | -1.0 | 1 | 5.40 |
| CHEMBL170 | QUININE | 4.0 | 3 | 5.34 |
| CHEMBL3349577 | — | — | 1 | 5.20 |
| CHEMBL2079612 | — | — | 1 | 5.12 |
| CHEMBL276809 | SEMPERVIRINE | — | 1 | 5.01 |
| CHEMBL1202344 | — | — | 1 | 4.60 |
| CHEMBL269538 | HARMINE | 1.0 | 1 | 4.30 |
| CHEMBL486817 | HARMOL | — | 1 | 4.19 |
| CHEMBL12014 | HARMAN | — | 1 | 4.07 |
| CHEMBL14485 | — | — | 1 | 4.00 |
| CHEMBL14474 | QUINOLINE | — | 1 | - |
| CHEMBL276310 | — | — | 1 | - |
| CHEMBL15200 | — | — | 1 | - |
Activity Data
| Compound | Name | Type | Rel. | Value | Units | pChEMBL |
|---|---|---|---|---|---|---|
| CHEMBL2079609 | — | Ki | = | 17.0 | nM | 7.77 |
| CHEMBL2079555 | — | Ki | = | 31.0 | nM | 7.51 |
| CHEMBL2092739 | DIHYDROQUINIDINE | Ki | = | 66.0 | nM | 7.18 |
| CHEMBL1294 | QUINIDINE | Ki | = | 80.0 | nM | 7.10 |
| CHEMBL31410 | CORYNANTHEINE | Ki | = | 80.0 | nM | 7.10 |
| CHEMBL15245 | YOHIMBINE | Ki | = | 180.0 | nM | 6.75 |
| CHEMBL2079613 | — | Ki | = | 520.0 | nM | 6.28 |
| CHEMBL15477 | — | Ki | = | 720.0 | nM | 6.14 |
| CHEMBL15238 | — | Ki | = | 1100.0 | nM | 5.96 |
| CHEMBL498734 | TETRAHYDROALSTONINE | Ki | = | 1100.0 | nM | 5.96 |
| CHEMBL3559488 | — | Ki | = | 2200.0 | nM | 5.66 |
| CHEMBL278038 | — | Ki | = | 2900.0 | nM | 5.54 |
| CHEMBL276308 | CATHENAMINE | Ki | = | 3200.0 | nM | 5.50 |
| CHEMBL2079556 | — | Ki | = | 3500.0 | nM | 5.46 |
| CHEMBL588934 | HYDROQUININE | Ki | = | 4000.0 | nM | 5.40 |
| CHEMBL170 | QUININE | Ki | = | 4600.0 | nM | 5.34 |
| CHEMBL3349577 | — | Ki | = | 6300.0 | nM | 5.20 |
| CHEMBL2079612 | — | Ki | = | 7500.0 | nM | 5.12 |
| CHEMBL276809 | SEMPERVIRINE | Ki | = | 9700.0 | nM | 5.01 |
| CHEMBL170 | QUININE | Ki | = | 15000.0 | nM | 4.82 |
| CHEMBL170 | QUININE | Ki | = | 21000.0 | nM | 4.68 |
| CHEMBL1202344 | — | Ki | = | 25000.0 | nM | 4.60 |
| CHEMBL269538 | HARMINE | Ki | = | 50000.0 | nM | 4.30 |
| CHEMBL486817 | HARMOL | Ki | = | 65000.0 | nM | 4.19 |
| CHEMBL12014 | HARMAN | Ki | = | 86000.0 | nM | 4.07 |
| CHEMBL14485 | — | Ki | = | 100000.0 | nM | 4.00 |
| CHEMBL14474 | QUINOLINE | Ki | > | 1000000.0 | nM | - |
| CHEMBL276310 | — | Ki | > | 1000000.0 | nM | - |
| CHEMBL15200 | — | Ki | > | 1000000.0 | nM | - |