Molecule Details
| InChIKey | QQWGTLPTAWCCOA-PCCBWWKXSA-N |
|---|---|
| Compound Name | (3S,9S,12R)-3-butyl-6,6-dimethyl-9-[5-(pyridin-2-yldisulfanyl)pentyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone |
| Canonical SMILES | CCCC[C@@H]1NC(=O)C(C)(C)NC(=O)[C@H](CCCCCSSc2ccccn2)NC(=O)[C@H]2CCCN2C1=O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.14 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 7.6 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.4 | pIC50 | TTD_MultiTarget |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 7.0 | pIC50 | TTD_MultiTarget |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.5 | IC50 | ChEMBL;BindingDB |