Molecule Details
| InChIKey | BCSAECULXJTTAB-XSCGHZEOSA-N |
|---|---|
| Compound Name | (3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(7-hydroxy-6-oxooctyl)-6-[(1-methoxyindol-3-yl)methyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone |
| Canonical SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC(=O)[C@H](CCCCCC(=O)C(C)O)NC(=O)[C@H]2CCCCN2C1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 12 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 9.43 |
| Source | ChEMBL |
2D Structure
Activity Profile
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 9.5 | IC50 | ChEMBL |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 9.5 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 9.5 | IC50 | ChEMBL |
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 9.5 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 9.5 | IC50 | ChEMBL |
| Q9GUA8 | HD1 | Cryptosporidium parvum | Pathogen | PF00850 | 8.4 | IC50 | ChEMBL |