Molecule Details
| InChIKey | FELGMEQIXOGIFQ-UHFFFAOYSA-N |
|---|---|
| Compound Name | Ondansetron |
| Canonical SMILES | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 10 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.51 |
| Source | BindingDB;ChEMBL |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB00904 |
|---|---|
| Drug Name | Ondansetron |
| CAS Number | 99614-02-5 |
| Groups | approved investigational withdrawn |
| ATC Codes | A04AA01 |
| Description | A competitive serotonin type 3 receptor antagonist. It is effective in the treatment of nausea and vomiting caused by cytotoxic chemotherapy drugs, including cisplatin, and has reported anxiolytic and neuroleptic properties. Having been developed in the 1980s by GlaxoSmithKline and approved by the U... |
Categories: Anti-Anxiety Agents Antidepressive Agents Antiemetic Serotonin 5-HT3 Receptor Antagonists Antiemetics Antiemetics and Antinauseants Carbazoles Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP1A2 Inhibitors Cytochrome P-450 CYP1A2 Inhibitors (strength unknown) Cytochrome P-450 CYP1A2 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP2E1 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 CYP3A7 Substrates Cytochrome P-450 Enzyme Inhibitors Cytochrome P-450 Substrates Heterocyclic Compounds, Fused-Ring Imidazoles Indoles Moderate Risk QTc-Prolonging Agents Peripheral Nervous System Agents Psychotropic Drugs QTc Prolonging Agents Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin 3 Receptor Antagonists Serotonin 5-HT3 Receptor Antagonists Serotonin Agents Serotonin Receptor Antagonists
Cross-references: BindingDB: 85330 ChEBI: 7773 CHEMBL46 ChemSpider: 4434 Drugs Product Database (DPD): 11104 Guide to Pharmacology: 2290 IUPHAR: 2290 C07325 D00456 PDB: S87 PharmGKB: PA450705 PubChem:4595 PubChem:46504819 RxCUI: 26225 Therapeutic Targets Database: DAP000221 Wikipedia: Ondansetron
Target Activities (10)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| A5X5Y0 | HTR3E | Homo sapiens | Human | PF02931 PF02932 | 8.7 | Kd | ChEMBL |
| O95264 | HTR3B | Homo sapiens | Human | PF02931 PF02932 | 8.7 | Kd | ChEMBL |
| Q70Z44 | HTR3D | Homo sapiens | Human | PF02931 PF02932 | 8.7 | Kd | ChEMBL |
| Q8WXA8 | HTR3C | Homo sapiens | Human | PF02931 PF02932 | 8.7 | Kd | ChEMBL |
| P46098 | HTR3A | Homo sapiens | Human | PF02931 PF02932 | 8.5 | Ki | ChEMBL;BindingDB |
| Q96FL8 | SLC47A1 | Homo sapiens | Human | PF01554 | 6.8 | IC50 | ChEMBL;BindingDB |
| Q86VL8 | SLC47A2 | Homo sapiens | Human | PF01554 | 6.7 | IC50 | ChEMBL;BindingDB |
| P41595 | HTR2B | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| Q12809 | KCNH2 | Homo sapiens | Human | PF00027 PF00520 PF13426 | 6.1 | IC50 | ChEMBL;BindingDB |
| O15244 | SLC22A2 | Homo sapiens | Human | PF00083 | 6.0 | IC50 | ChEMBL;BindingDB |
DrugBank Target Actions (13)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P05177 | CYP1A2 | Cytochrome P450 1A2 | inhibitor | enzymes |
| P05177 | CYP1A2 | Cytochrome P450 1A2 | substrate | enzymes |
| P05181 | CYP2E1 | Cytochrome P450 2E1 | substrate | enzymes |
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P24462 | CYP3A7 | Cytochrome P450 3A7 | substrate | enzymes |
| Q13639 | HTR4 | 5-hydroxytryptamine receptor 4 | agonist | targets |
| P46098 | HTR3A | 5-hydroxytryptamine receptor 3A | antagonist | targets |
| P08908 | HTR1A | 5-hydroxytryptamine receptor 1A | other/unknown | targets |
| P28222 | HTR1B | 5-hydroxytryptamine receptor 1B | other/unknown | targets |
| P35372 | OPRM1 | Mu-type opioid receptor | other/unknown | targets |