Molecule Details
| InChIKey | MUNWAZFRKGVMPQ-RIRJJDMNSA-N |
|---|---|
| Compound Name | (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-20-butyl-5-hydroxy-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone |
| Canonical SMILES | CCCC[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@H]([C@@H](C)CC)[C@@H](O)CC(=O)O2 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.07 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 8.9 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 7.6 | IC50 | ChEMBL;BindingDB |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 7.6 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | Clinical | TTD_MultiTarget | TTD_MultiTarget |