Molecule Details
| InChIKey | MEJLVLMAJJRLCR-LSUWEBKGSA-N |
|---|---|
| Compound Name | (3S,6E,9S,12R,16S)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone |
| Canonical SMILES | C/C=C1/NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.67 |
| Source | BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 8.3 | IC50 | BindingDB |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 8.3 | pIC50 | TTD_MultiTarget |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 8.3 | pIC50 | TTD_MultiTarget |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 8.3 | pIC50 | TTD_MultiTarget |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 7.6 | IC50 | BindingDB |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 6.5 | pIC50 | TTD_MultiTarget |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.5 | IC50 | BindingDB |