Molecule Details
| InChIKey | IEEFWRMSEALUNN-UHFFFAOYSA-N |
|---|---|
| Compound Name | 4-[2-[(1E,3E,5E)-5-[3,3-dimethyl-1-[6-oxo-6-[2-[4-[4-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]butyl]piperazin-1-yl]ethylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate |
| Canonical SMILES | CC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCN3CCN(CCCCC4CCN(CC(=O)N5c6ccccc6NC(=O)c6ccccc65)CC4)CC3)c3ccc(S(=O)(=O)O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 5 |
| Pfam Stratification | Homologous |
| Avg pChEMBL | 7.81 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
Target Activities (5)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 8.7 | Kd | ChEMBL;BindingDB |
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 8.4 | Kd | ChEMBL;BindingDB |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 8.0 | IC50 | ChEMBL;BindingDB |
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 7.1 | Ki | ChEMBL;BindingDB |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 6.9 | Ki | ChEMBL;BindingDB |