Molecule Details
| InChIKey | BGIIEAJTIOAKIR-IVBVTWBMSA-N |
|---|---|
| Compound Name | (2S,3R)-2-{4-[(3aS,6aR)-2-(Hexahydro-cyclopenta[c]pyrrol-2-yl)-ethoxy]-phenyl}-3-(4-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol |
| Canonical SMILES | Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@H]4CCC[C@H]4C3)cc2)cc1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.19 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 9.5 | IC50 | ChEMBL;BindingDB |
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 7.7 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 7.7 | IC50 | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 7.7 | pIC50 | TTD_MultiTarget |