Molecule Details
| InChIKey | JSWZEAMFRNKZNL-UHFFFAOYSA-N |
|---|---|
| Compound Name | Alosetron |
| Canonical SMILES | Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 4 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.21 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00969 |
|---|---|
| Drug Name | Alosetron |
| CAS Number | 122852-42-0 |
| Groups | approved withdrawn |
| ATC Codes | A03AE01 |
| Description | Alosetron is a 5-HT3 antagonist used only for the management of severe diarrhoea-predominant irritable bowel syndrome (IBS) in women. Alosetron has an antagonist action on the 5-HT3 receptors and thus may modulate serotonin-sensitive gastrointestinal (GI) processes. Alosetron was voluntarily withdra... |
Categories: Alimentary Tract and Metabolism Antidepressive Agents Antiemetic Serotonin 5-HT3 Receptor Antagonists Antiemetics Central Nervous System Depressants Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (moderate) Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2E1 Inhibitors Cytochrome P-450 CYP2E1 Inhibitors (moderate) Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Drugs for Functional Gastrointestinal Disorders Gastrointestinal Agents Heterocyclic Compounds, Fused-Ring Indole Alkaloids Indoles Neurotransmitter Agents Pyridines Serotonin 3 Receptor Antagonists Serotonin 5-HT3 Receptor Antagonists Serotonin Agents Serotonin Receptor Antagonists
Cross-references: BindingDB: 93624 ChEBI: 253342 CHEMBL1110 ChemSpider: 2015 Guide to Pharmacology: 2296 IUPHAR: 2296 D07129 PDB: S7Y PharmGKB: PA164745502 PubChem:2099 PubChem:46506274 RxCUI: 85248 Therapeutic Targets Database: DAP000369 Wikipedia: Alosetron ZINC: ZINC000013537284
Target Activities (4)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P46098 | HTR3A | Homo sapiens | Human | PF02931 PF02932 | 9.3 | Ki | ChEMBL;BindingDB |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 7.1 | IC50 | ChEMBL |
| P05177 | CYP1A2 | Homo sapiens | Human | PF00067 | 6.2 | IC50 | ChEMBL |
| P08684 | CYP3A4 | Homo sapiens | Human | PF00067 | 6.2 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (7)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inhibitor | enzymes |
| P05181 | CYP2E1 | Cytochrome P450 2E1 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| O95264 | HTR3B | 5-hydroxytryptamine receptor 3B | antagonist | targets |
| P46098 | HTR3A | 5-hydroxytryptamine receptor 3A | antagonist | targets |