Molecule Details
| InChIKey | BNMVLBFIXXFEJN-UHFFFAOYSA-N |
|---|---|
| Compound Name | A2Aar/hdac-IN-2 |
| Canonical SMILES | Nc1nc(-c2ccco2)c2cnn(Cc3cccc(OCCCCCCC(=O)NO)c3)c2n1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.62 |
| Source | ChEMBL |
2D Structure
Activity Profile
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 8.7 | IC50 | ChEMBL |
| P29274 | ADORA2A | Homo sapiens | Human | PF00001 | 8.0 | Ki | ChEMBL |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 7.9 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 7.8 | IC50 | ChEMBL |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.7 | IC50 | ChEMBL |
| P30542 | ADORA1 | Homo sapiens | Human | PF00001 | 7.0 | Ki | ChEMBL |
| P29275 | ADORA2B | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |