Molecule Details
| InChIKey | QPHJHMOKVYIJGF-DSRNDQRRSA-N |
|---|---|
| Compound Name | (2S,6R,9S,12R,13S)-12-[(2S)-butan-2-yl]-13-hydroxy-6-(2-methylsulfanylethyl)-2-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-5,8,11-triazacyclopentadecane-4,7,10,15-tetrone |
| Canonical SMILES | CC[C@H](C)[C@H]1NC(=O)[C@@H](CS)NC(=O)[C@@H](CCSC)NC(=O)C[C@@H](/C=C/CCS)OC(=O)C[C@@H]1O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 6 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.75 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (6)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 8.5 | IC50 | ChEMBL |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 8.3 | IC50 | ChEMBL;BindingDB |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 8.3 | IC50 | ChEMBL |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.8 | pIC50 | TTD_MultiTarget |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 7.1 | pIC50 | TTD_MultiTarget |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.4 | IC50 | ChEMBL;BindingDB |