Molecule Details
| InChIKey | POELQXXPKHMGFF-WIRXVTQYSA-N |
|---|---|
| Compound Name | (2S)-N-[(1S)-1-cyano-2-(4-cyano-2-fluorophenyl)ethyl]-3-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]butanamide |
| Canonical SMILES | CC(C)[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)N[C@H](C#N)Cc1ccc(C#N)cc1F |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.78 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P43235 | CTSK | Homo sapiens | Human | PF08246 PF00112 | 9.1 | IC50 | ChEMBL;BindingDB |
| Q9UBX1 | CTSF | Homo sapiens | Human | PF08246 PF00112 | 7.6 | IC50 | ChEMBL;BindingDB |
| O60911 | CTSV | Homo sapiens | Human | PF08246 PF00112 | 7.5 | IC50 | ChEMBL;BindingDB |
| P07711 | CTSL | Homo sapiens | Human | PF08246 PF00112 | 6.9 | IC50 | ChEMBL;BindingDB |
| P07858 | CTSB | Homo sapiens | Human | PF00112 PF08127 | 6.8 | IC50 | ChEMBL;BindingDB |
| P25774 | CTSS | Homo sapiens | Human | PF08246 PF00112 | 6.8 | IC50 | ChEMBL;BindingDB |
| P25779 | Trypanosoma cruzi | Pathogen | PF12131 PF08246 PF00112 | 9.7 | IC50 | ChEMBL;BindingDB |