Molecule Details
| InChIKey | IWFSHKKFDSWNLZ-BWACUDIHSA-N |
|---|---|
| Compound Name | 4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile |
| Canonical SMILES | C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1C(=O)c1ccc(C#N)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.63 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB08608 |
|---|---|
| Drug Name | 4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE |
| CAS Number | nan |
| Groups | experimental |
| ATC Codes | nan |
| Description | nan |
Cross-references: BindingDB: 50236533 CHEMBL316388 ChemSpider: 4810269 PDB: TF1 PubChem:6102761 PubChem:99445079 ZINC: ZINC000003941524
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| Q15119 | PDK2 | Homo sapiens | Human | PF10436 PF02518 | 7.8 | IC50 | ChEMBL;BindingDB |
| Q15120 | PDK3 | Homo sapiens | Human | PF10436 PF02518 | 7.8 | IC50 | ChEMBL |
| Q16654 | PDK4 | Homo sapiens | Human | PF10436 PF02518 | 7.8 | IC50 | ChEMBL |
| Q15118 | PDK1 | Homo sapiens | Human | PF10436 PF02518 | 7.2 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (1)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| Q15119 | PDK2 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | binder | targets |