Molecule Details
| InChIKey | QRGJTLPIYAQSBZ-HELDTOACSA-N |
|---|---|
| Compound Name | (2R,4S,5R)-2-[[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-nitroethyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol |
| Canonical SMILES | CC1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](CC[N+](=O)[O-])CC[C@]43O)C2)C(O)[C@@H](O)[C@H]1O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.35 |
| 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 | 7.3 | IC50 | ChEMBL |
| P05026 | ATP1B1 | Homo sapiens | Human | PF00287 | 7.3 | IC50 | ChEMBL |
| P13637 | ATP1A3 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 7.3 | IC50 | ChEMBL |
| P14415 | ATP1B2 | Homo sapiens | Human | PF00287 | 7.3 | IC50 | ChEMBL |
| P50993 | ATP1A2 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 7.3 | IC50 | ChEMBL |
| P54709 | ATP1B3 | Homo sapiens | Human | PF00287 | 7.3 | IC50 | ChEMBL |
| P54710 | FXYD2 | Homo sapiens | Human | PF02038 | 7.3 | IC50 | ChEMBL |
| Q13733 | ATP1A4 | Homo sapiens | Human | PF13246 PF00689 PF00690 PF00122 | 7.3 | IC50 | ChEMBL |