Molecule Details
| InChIKey | MGSMSINQVPOBFG-GZNBNUPPSA-N |
|---|---|
| Compound Name | methyl 6-[(3S,6S,9S,12R)-3-butan-2-yl-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]hexanoate |
| Canonical SMILES | CCC(C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)OC)NC(=O)[C@H]2CCCCN2C1=O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 9.34 |
| Source | BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 9.4 | pIC50 | TTD_MultiTarget |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 9.4 | pIC50 | TTD_MultiTarget |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 9.4 | pIC50 | TTD_MultiTarget |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 9.4 | pIC50 | TTD_MultiTarget |
| A0A7G2HKG3 | Cryptosporidium parvum | Pathogen | PF00850 | 9.1 | IC50 | BindingDB |