Molecule Details
| InChIKey | VBSVPIWFMZPHNV-LQJZCPKCSA-N |
|---|---|
| Compound Name | N-[4-[(2S,5S)-7-[2-(1H-indol-3-yl)ethyl]-10-(2-methylpropyl)-3,6,9,13-tetraoxo-5-(6-oxooctyl)-1,4,7,10-tetrazacyclotridec-2-yl]butyl]acetamide |
| Canonical SMILES | CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCNC(C)=O)NC(=O)CCN(CC(C)C)C(=O)CN(CCc2c[nH]c3ccccc23)C1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 12 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.63 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (12)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL;BindingDB |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 6.7 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.7 | IC50 | ChEMBL |
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 6.7 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 6.7 | IC50 | ChEMBL |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 6.5 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.4 | IC50 | ChEMBL;BindingDB |