Molecule Details
| InChIKey | KQFZOVRRCCMAER-QBCKSJLUSA-N |
|---|---|
| Compound Name | 6-((2S,5S,8S,11S)-2-(4-acetamidobutyl)-11-isobutyl-8-(naphthalen-1-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl)hexanoic acid |
| Canonical SMILES | CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.8 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 7.2 | pIC50 | TTD_MultiTarget |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.2 | pIC50 | TTD_MultiTarget |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.0 | IC50 | ChEMBL;BindingDB |