Molecule Details
| InChIKey | QCAGJJVUDIGMDW-NAYSKJGCSA-N |
|---|---|
| Compound Name | (3S,6S,9S,12R)-3-[(2R)-butan-2-yl]-9-(6-oxooctyl)-6-(4-oxo-1-propylquinolin-3-yl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone |
| Canonical SMILES | CCCn1cc([C@@H]2NC(=O)[C@H](CCCCCC(=O)CC)NC(=O)[C@H]3CCCCN3C(=O)[C@H]([C@H](C)CC)NC2=O)c(=O)c2ccccc21 |
| Clinical Status | Clinical Multi-Target |
| Targets (Human+Pathogen) | 14 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.77 |
| Source | BindingDB;ChEMBL;TTD_MultiTarget |
2D Structure
Activity Profile
Target Activities (14)
| 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 | pIC50 | TTD_MultiTarget |
| Q02161 | RHD | Homo sapiens | Human | PF00909 | 6.6 | pIC50 | TTD_MultiTarget |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 6.6 | pIC50 | TTD_MultiTarget |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 6.6 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.6 | pIC50 | TTD_MultiTarget |
| 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 |
| A0A7G2HKP9 | Cryptosporidium parvum | Pathogen | PF00850 | 7.5 | IC50 | BindingDB | |
| Q9GU59 | HD2 | Cryptosporidium parvum | Pathogen | PF00850 | 7.5 | IC50 | ChEMBL |