Molecule Details
| InChIKey | GERAUBTWBQPHRK-IBGZPJMESA-N |
|---|---|
| Compound Name | (S)-1-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-ylsulfanyl)-3-trifluoromethyl-phenyl]-pyridin-2-yl}-pyrrolidine-2-carboxylic acid |
| Canonical SMILES | O=C(O)[C@@H]1CCCN1c1cc(-c2ccc(Sc3ccc4c(c3)OCCO4)c(C(F)(F)F)c2)ccn1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 3 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.83 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (3)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P05107 | ITGB2 | Homo sapiens | Human | PF23105 PF08725 PF07965 PF00362 PF17205 | 6.8 | IC50 | ChEMBL |
| P05362 | ICAM1 | Homo sapiens | Human | PF21146 PF03921 PF13895 | 6.8 | IC50 | ChEMBL |
| P20701 | ITGAL | Homo sapiens | Human | PF01839 PF08441 PF20805 PF00357 PF00092 | 6.8 | IC50 | ChEMBL;BindingDB |