Molecule Details
| InChIKey | BLVLSEPOIOLKDB-BTDFZRAWSA-N |
|---|---|
| Compound Name | 6-((2S,5S,8S,11S)-8-((1H-indol-3-yl)methyl)-11-isobutyl-2-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetraazacyclotridecan-5-yl)hexanoic acid |
| Canonical SMILES | CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 13 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.42 |
| Source | ChEMBL;BindingDB;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (13)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 6.9 | pIC50 | TTD_MultiTarget |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 6.9 | pIC50 | TTD_MultiTarget |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 6.3 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 6.3 | IC50 | ChEMBL |
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 6.3 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 6.3 | IC50 | ChEMBL |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 6.2 | IC50 | ChEMBL;BindingDB |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 6.2 | IC50 | ChEMBL |