Molecule Details
| InChIKey | DBVNJIZWSYAIOO-JXMROGBWSA-N |
|---|---|
| Compound Name | N-[5-[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]pyrrol-1-yl]sulfonyl-2-methoxyphenyl]-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide |
| Canonical SMILES | COc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.8 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 7.3 | IC50 | ChEMBL;BindingDB |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.0 | IC50 | ChEMBL;BindingDB |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 6.7 | IC50 | ChEMBL;BindingDB |
| P25440 | BRD2 | Homo sapiens | Human | PF17035 PF00439 | 6.6 | Kd | ChEMBL;BindingDB |
| Q9NPI1 | BRD7 | Homo sapiens | Human | PF00439 PF12024 | 6.6 | Kd | ChEMBL;BindingDB |
| O60885 | BRD4 | Homo sapiens | Human | PF17035 PF17105 PF00439 | 6.1 | Kd | ChEMBL;BindingDB |