Molecule Details
| InChIKey | DSOSPBZVBBLRHS-MGYDIJNBSA-N |
|---|---|
| Compound Name | S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate |
| Canonical SMILES | CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 11 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 6.62 |
| Source | ChEMBL |
2D Structure
Activity Profile
Target Activities (11)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 6.6 | IC50 | ChEMBL |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.6 | IC50 | ChEMBL |
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 6.6 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 6.6 | IC50 | ChEMBL |