Molecule Details
| InChIKey | PUEDTBNXXLQHND-GRXQJBFDSA-N |
|---|---|
| Compound Name | 9-(5''-Cyclobutylaminocarbonyl-4''-thio-beta-D-ribofuranosyl)-N6-(3-iodobenzyl)adenine |
| Canonical SMILES | O=C(NC1CCC1)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 8.37 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P37231 | PPARG | Homo sapiens | Human | PF00104 PF12577 PF00105 | 9.8 | Ki | ChEMBL;BindingDB |
| P0DMS8 | ADORA3 | Homo sapiens | Human | PF00001 | 8.9 | Ki | ChEMBL;BindingDB |
| Q03181 | PPARD | Homo sapiens | Human | PF00104 PF00105 | 8.6 | Ki | ChEMBL;BindingDB |
| P30542 | ADORA1 | Homo sapiens | Human | PF00001 | 7.6 | Ki | ChEMBL;BindingDB |
| P29274 | ADORA2A | Homo sapiens | Human | PF00001 | 6.9 | Ki | ChEMBL;BindingDB |