Molecule Details
| InChIKey | UVRSJXSWWHQAGL-SMTUCEMLSA-N |
|---|---|
| Compound Name | (1R,2S,5S,6S,9S,10R,14R,15S)-5-methylpentacyclo[12.3.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadec-12-ene-6,15-diol |
| Canonical SMILES | C[C@]12CC[C@H]3[C@@H](CC=C4[C@H]5CC[C@]43CC[C@@H]5O)[C@@H]1CC[C@@H]2O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.23 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P18505 | GABRB1 | Homo sapiens | Human | PF02931 PF02932 | 7.5 | pIC50 | TTD_MultiTarget |
| Q92731 | ESR2 | Homo sapiens | Human | PF12497 PF00104 PF00105 | 7.3 | IC50 | ChEMBL;BindingDB |
| P03372 | ESR1 | Homo sapiens | Human | PF12743 PF00104 PF02159 PF00105 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q96WX4 | erg6 | Pneumocystis carinii (strain B80) | Pathogen | PF08241 PF08498 | 7.5 | pIC50 | TTD_MultiTarget |