Molecule Details
| InChIKey | UPPMZCXMQRVMME-UHFFFAOYSA-N |
|---|---|
| Compound Name | Valethamate |
| Canonical SMILES | CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 7 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.47 |
| Source | ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB13497 |
|---|---|
| Drug Name | Valethamate |
| CAS Number | 16376-74-2 |
| Groups | investigational |
| ATC Codes | A03AX14 |
| Description | nan |
Categories: Alimentary Tract and Metabolism Amines Ammonium Compounds Drugs for Functional Gastrointestinal Disorders Nitrogen Compounds Onium Compounds
Cross-references: ChEBI: 135303 CHEMBL2111176 ChemSpider: 5446
Target Activities (7)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P11229 | CHRM1 | Homo sapiens | Human | PF00001 | 8.2 | IC50 | ChEMBL |
| P08173 | CHRM4 | Homo sapiens | Human | PF00001 | 8.0 | IC50 | ChEMBL |
| P20309 | CHRM3 | Homo sapiens | Human | PF00001 | 7.9 | IC50 | ChEMBL |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 7.5 | IC50 | ChEMBL |
| P08172 | CHRM2 | Homo sapiens | Human | PF00001 | 7.5 | IC50 | ChEMBL |
| P10635 | CYP2D6 | Homo sapiens | Human | PF00067 | 6.6 | IC50 | ChEMBL |
| Q99720 | SIGMAR1 | Homo sapiens | Human | PF04622 | 6.5 | IC50 | ChEMBL |