Molecule Details
| InChIKey | NOMWIENSVSSXLM-ZIAONUOKSA-N |
|---|---|
| Compound Name | (5R,6S,8R,9R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-6,12-bis(prop-2-enoxy)-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Canonical SMILES | C=CCO[C@H]1C[C@]2(C)[C@H](C[C@@H](OCC=C)[C@@H]3[C@@H]([C@@]4(C)CCCC(C)(C)O4)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.12 |
| Source | ChEMBL |
2D Structure
Activity Profile
Target Activities (8)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05023 | ATP1A1 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 6.1 | IC50 | ChEMBL |
| P05026 | ATP1B1 | Homo sapiens | Human | PF00287 | 6.1 | IC50 | ChEMBL |
| P13637 | ATP1A3 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 6.1 | IC50 | ChEMBL |
| P14415 | ATP1B2 | Homo sapiens | Human | PF00287 | 6.1 | IC50 | ChEMBL |
| P50993 | ATP1A2 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 6.1 | IC50 | ChEMBL |
| P54709 | ATP1B3 | Homo sapiens | Human | PF00287 | 6.1 | IC50 | ChEMBL |
| P54710 | FXYD2 | Homo sapiens | Human | PF02038 | 6.1 | IC50 | ChEMBL |
| Q13733 | ATP1A4 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 6.1 | IC50 | ChEMBL |