Molecule Details
| InChIKey | FKNRJXJOVAUZEB-SDNWHVSQSA-N |
|---|---|
| Compound Name | N-[2-[3-[3-[6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]phenoxy]acetyl]amino]hexanoylamino]propanoylamino]propanoylamino]ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[2.2.2]octane-1-carboxamide |
| Canonical SMILES | CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCNC(=O)CCNC(=O)CCNC(=O)CCCCCNC(=O)COc5ccc(/C=C/C6=[N+]7C(=Cc8ccc(-c9cccs9)n8[B-]7(F)F)C=C6)cc5)(CC3)CC4)nc2n(CCC)c1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.87 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P30542 | ADORA1 | Homo sapiens | Human | PF00001 | 8.9 | Kd | ChEMBL;BindingDB |
| P29275 | ADORA2B | Homo sapiens | Human | PF00001 | 8.1 | Kd | ChEMBL;BindingDB |
| P29274 | ADORA2A | Homo sapiens | Human | PF00001 | 7.5 | Kd | ChEMBL;BindingDB |
| P0DMS8 | ADORA3 | Homo sapiens | Human | PF00001 | 6.9 | Kd | ChEMBL;BindingDB |