Molecule Details
| InChIKey | DHLWZPYEINGBFR-GOTSBHOMSA-N |
|---|---|
| Compound Name | (2S)-2-[[C-[(2S)-1-(benzenesulfonyl)azetidin-2-yl]-N-(2,2,2-trifluoroethyl)carbonimidoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid |
| Canonical SMILES | COc1cccc(OC)c1-c1ccc(C[C@H](/N=C(\NCC(F)(F)F)[C@@H]2CCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.73 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05556 | ITGB1 | Homo sapiens | Human | PF07974 PF23105 PF18372 PF08725 PF07965 PF00362 PF17205 | 9.9 | IC50 | ChEMBL |
| P13612 | ITGA4 | Homo sapiens | Human | PF01839 PF08441 PF20805 PF20806 | 8.7 | IC50 | ChEMBL;BindingDB |
| P26010 | ITGB7 | Homo sapiens | Human | PF07974 PF08725 PF00362 PF17205 | 7.6 | IC50 | ChEMBL |