Molecule Details
| InChIKey | KVPALVACWJUWHG-XYEHWOGUSA-N |
|---|---|
| Compound Name | (2R,3S,4aR,10aR)-4a-Ethyl-2-phenyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2,3,7-triol |
| Canonical SMILES | CC[C@@]12C[C@H](O)[C@](O)(c3ccccc3)C[C@H]1CCc1cc(O)ccc12 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.41 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P04150 | NR3C1 | Homo sapiens | Human | PF02155 PF00104 PF00105 | 7.7 | IC50 | ChEMBL;BindingDB |
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 6.2 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 6.2 | IC50 | ChEMBL;BindingDB |
| P06401 | PGR | Homo sapiens | Human | PF00104 PF02161 PF00105 | 6.1 | IC50 | ChEMBL;BindingDB |
| Q5VT25 | CDC42BPA | Homo sapiens | Human | PF00130 PF00780 PF08826 PF15796 PF25346 PF00069 PF00433 | 6.1 | pIC50 | TTD_MultiTarget |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 6.2 | pIC50 | TTD_MultiTarget |