Molecule Details
| InChIKey | VJXBYUITQBTTQM-DSRNDQRRSA-N |
|---|---|
| Compound Name | (1S,5S,6R,9S,15E,20R)-6-[(2S)-butan-2-yl]-5-hydroxy-20-(2-methylsulfanylethyl)-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-3,8,18,21-tetrone |
| Canonical SMILES | CC[C@H](C)[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](CCSC)C(=O)N2)OC(=O)C[C@@H]1O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.44 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 9.6 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 7.1 | IC50 | ChEMBL;BindingDB |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 7.1 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.1 | IC50 | ChEMBL;BindingDB |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | Clinical | TTD_MultiTarget | TTD_MultiTarget |