Molecule Details
| InChIKey | BIFMDHUVYGGFCU-GHOSXJJBSA-N |
|---|---|
| Compound Name | PARP7/HDACs-IN-1 |
| Canonical SMILES | C[C@@H](COCCC(=O)N1CCN(c2ncc(OCc3ccc(/C=C/C(=O)NO)cc3)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.48 |
| Source | ChEMBL |
2D Structure
Activity Profile
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q7Z3E1 | TIPARP | Homo sapiens | Human | PF00644 | 8.5 | IC50 | ChEMBL |
| Q9UGN5 | PARP2 | Homo sapiens | Human | PF00644 PF02877 PF05406 | 8.2 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 8.2 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 7.5 | IC50 | ChEMBL |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.5 | IC50 | ChEMBL |
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 7.5 | IC50 | ChEMBL |
| Q9Y618 | NCOR2 | Homo sapiens | Human | PF15784 PF00249 | 7.5 | IC50 | ChEMBL |
| P09874 | PARP1 | Homo sapiens | Human | PF00533 PF21728 PF00644 PF02877 PF05406 PF00645 PF08063 | 7.1 | IC50 | ChEMBL |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.5 | IC50 | ChEMBL |
| Q9H2K2 | TNKS2 | Homo sapiens | Human | PF00023 PF12796 PF13637 PF00644 PF07647 | 6.5 | IC50 | ChEMBL |