Molecule Details
| InChIKey | ZCQUKODSCJWNBV-QXIQIYTISA-N |
|---|---|
| Compound Name | (5S,8R,11S,13aR)-5-sec-Butyl-8-(4-methoxy-benzyl)-11-[4-(3,3,3-trifluoro-2-oxo-propylsulfanyl)-butyl]-decahydro-3a,6,9,12-tetraaza-cyclopentacyclododecene-4,7,10,13-tetraone |
| Canonical SMILES | CCC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCSCC(=O)C(F)(F)F)NC(=O)[C@H]2CCCN2C1=O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.98 |
| Source | BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.4 | pIC50 | TTD_MultiTarget |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 7.1 | pIC50 | TTD_MultiTarget |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 7.1 | pIC50 | TTD_MultiTarget |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.7 | IC50 | BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | BindingDB |