Molecule Details
| InChIKey | AWVPNUWHMBPXOU-UHFFFAOYSA-N |
|---|---|
| Compound Name | Hdac/bet-IN-1 |
| Canonical SMILES | Cc1[nH]c(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OCCCCCCCC(=O)NO)c2c1C(=O)CCCC2 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 8 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.92 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (8)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P25440 | BRD2 | Homo sapiens | Human | PF17035 PF00439 | 7.4 | Kd | ChEMBL;BindingDB |
| Q15059 | BRD3 | Homo sapiens | Human | PF17035 PF00439 | 7.2 | Kd | ChEMBL;BindingDB |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 7.2 | IC50 | ChEMBL;BindingDB |
| O60885 | BRD4 | Homo sapiens | Human | PF17035 PF17105 PF00439 | 7.1 | Kd | ChEMBL;BindingDB |
| Q9NPI1 | BRD7 | Homo sapiens | Human | PF00439 PF12024 | 6.9 | Kd | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 6.8 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 6.5 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.3 | IC50 | ChEMBL;BindingDB |