Molecule Details
| InChIKey | SOUWDYWQNTVVMP-RIRJJDMNSA-N |
|---|---|
| Compound Name | (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-6-butyl-13-hydroxy-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone |
| Canonical SMILES | CCCC[C@H]1NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@H](O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](CS)NC1=O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.42 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 8.2 | pIC50 | TTD_MultiTarget |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 8.2 | IC50 | ChEMBL |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 8.2 | IC50 | ChEMBL |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 8.0 | IC50 | ChEMBL;BindingDB |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 7.2 | pIC50 | TTD_MultiTarget |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.0 | IC50 | ChEMBL;BindingDB |