Molecule Details
| InChIKey | DMFYWVSGUMHBCM-TVIOGVOPSA-N |
|---|---|
| Compound Name | (3S)-2-[(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide |
| Canonical SMILES | CC[C@H](C)[C@H](NC(=O)CC(C)(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 11 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.24 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (11)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| O15379 | HDAC3 | Homo sapiens | Human | PF00850 | 7.3 | IC50 | ChEMBL |
| P56524 | HDAC4 | Homo sapiens | Human | PF12203 PF00850 | 7.3 | IC50 | ChEMBL |
| Q13547 | HDAC1 | Homo sapiens | Human | PF00850 | 7.3 | IC50 | ChEMBL |
| Q8WUI4 | HDAC7 | Homo sapiens | Human | PF00850 | 7.3 | IC50 | ChEMBL |
| Q92769 | HDAC2 | Homo sapiens | Human | PF00850 | 7.3 | IC50 | ChEMBL |
| Q969S8 | HDAC10 | Homo sapiens | Human | PF00850 | 7.3 | IC50 | ChEMBL |
| Q96DB2 | HDAC11 | Homo sapiens | Human | PF00850 | 7.3 | IC50 | ChEMBL |
| Q9UKV0 | HDAC9 | Homo sapiens | Human | PF12203 PF00850 | 7.3 | IC50 | ChEMBL |
| Q9UQL6 | HDAC5 | Homo sapiens | Human | PF12203 PF00850 | 7.3 | IC50 | ChEMBL |
| Q9UBN7 | HDAC6 | Homo sapiens | Human | PF00850 PF02148 | 7.2 | IC50 | ChEMBL;BindingDB |
| Q9BY41 | HDAC8 | Homo sapiens | Human | PF00850 | 6.8 | IC50 | ChEMBL;BindingDB |