Molecule Details
| InChIKey | ZDCMJDVSSLHLLQ-GCNJZUOMSA-N |
|---|---|
| Compound Name | N-[4-((2R,8S,13S,14S,17R)-17-Ethynyl-17-hydroxy-13-methyl-3-oxo-2,3,6,7,8,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-2-yl)-phenyl]-N-methyl-acetamide |
| Canonical SMILES | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)=O)cc3)C[C@@]21C |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 9 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.3 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (9)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P04150 | NR3C1 | Homo sapiens | Human | PF02155 PF00104 PF00105 | 9.1 | Ki | ChEMBL;BindingDB |
| P06401 | PGR | Homo sapiens | Human | PF00104 PF02161 PF00105 | 8.2 | Ki | ChEMBL;BindingDB |
| P10275 | AR | Homo sapiens | Human | PF02166 PF00104 PF00105 | 8.1 | Ki | ChEMBL;BindingDB |
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 7.5 | Ki | ChEMBL;BindingDB |
| Q5VT25 | CDC42BPA | Homo sapiens | Human | PF00130 PF00780 PF08826 PF15796 PF25346 PF00069 PF00433 | 7.5 | pIC50 | TTD_MultiTarget |
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 6.2 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 6.2 | Ki | ChEMBL;BindingDB |
| P10827 | THRA | Homo sapiens | Human | PF00104 PF00105 | 6.1 | Ki | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 6.9 | pIC50 | TTD_MultiTarget |