Molecule Details
| InChIKey | YQNWZWMKLDQSAC-UHFFFAOYSA-N |
|---|---|
| Compound Name | Vortioxetine |
| Canonical SMILES | Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 15 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 7.34 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB09068 |
|---|---|
| Drug Name | Vortioxetine |
| CAS Number | 508233-74-7 |
| Groups | approved investigational |
| ATC Codes | N06AX26 |
| Description | Vortioxetine is an antidepressant medication indicated for the treatment of major depressive disorder (MDD). It is classified as a serotonin modulator and stimulator (SMS) as it has a multimodal mechanism of action towards the serotonin neurotransmitter system whereby it simultaneously modulates one... |
Categories: Agents that produce hypertension Anti-Anxiety Agents Antidepressive Agents Antidepressive Agents Indicated for Depression Central Nervous System Agents Central Nervous System Depressants Cytochrome P-450 CYP2A6 Substrates Cytochrome P-450 CYP2B6 Substrates Cytochrome P-450 CYP2C19 Substrates Cytochrome P-450 CYP2C8 Substrates Cytochrome P-450 CYP2C9 Substrates Cytochrome P-450 CYP2D6 Substrates Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 CYP3A5 Substrates Cytochrome P-450 Substrates Drugs that are Mainly Renally Excreted Membrane Transport Modulators Nervous System Neurotransmitter Agents Neurotransmitter Uptake Inhibitors Piperazines Psychoanaleptics Psychotropic Drugs Serotonergic Drugs Shown to Increase Risk of Serotonin Syndrome Serotonin 5-HT1 Receptor Agonists Serotonin 5-HT1 Receptor Antagonists Serotonin 5-HT3 Receptor Antagonists Serotonin Agents Serotonin Modulators Serotonin Receptor Agonists Serotonin Receptor Antagonists Tranquilizing Agents
Cross-references: BindingDB: 50400902 ChEBI: 76016 CHEMBL2104993 ChemSpider: 8141643 Drugs Product Database (DPD): 22527 D10184 PDB: VTX PharmGKB: PA166122595 PubChem:71768094 PubChem:310265001 RxCUI: 1455099 Wikipedia: Vortioxetine ZINC: ZINC000034051848
Target Activities (15)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P31645 | SLC6A4 | Homo sapiens | Human | PF03491 PF00209 | 8.5 | IC50 | ChEMBL;BindingDB |
| P35354 | PTGS2 | Homo sapiens | Human | PF03098 | 8.5 | IC50 | ChEMBL;BindingDB |
| P23219 | PTGS1 | Homo sapiens | Human | PF03098 | 8.3 | IC50 | ChEMBL;BindingDB |
| P08908 | HTR1A | Homo sapiens | Human | PF00001 | 8.0 | Ki | ChEMBL;BindingDB |
| P46098 | HTR3A | Homo sapiens | Human | PF02931 PF02932 | 7.9 | Ki | ChEMBL;BindingDB |
| P34969 | HTR7 | Homo sapiens | Human | PF00001 | 7.6 | Ki | ChEMBL;BindingDB |
| P28222 | HTR1B | Homo sapiens | Human | PF00001 | 7.5 | Ki | ChEMBL;BindingDB |
| P08588 | ADRB1 | Homo sapiens | Human | PF00001 | 7.3 | Ki | ChEMBL;BindingDB |
| P25021 | HRH2 | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P28223 | HTR2A | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P28335 | HTR2C | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P47898 | HTR5A | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P50406 | HTR6 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL;BindingDB |
| P07550 | ADRB2 | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL;BindingDB |
DrugBank Target Actions (15)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P10632 | CYP2C8 | Cytochrome P450 2C8 | substrate | enzymes |
| P10635 | CYP2D6 | Cytochrome P450 2D6 | substrate | enzymes |
| P11509 | CYP2A6 | Cytochrome P450 2A6 | substrate | enzymes |
| P11712 | CYP2C9 | Cytochrome P450 2C9 | substrate | enzymes |
| P20813 | CYP2B6 | Cytochrome P450 2B6 | substrate | enzymes |
| P20815 | CYP3A5 | Cytochrome P450 3A5 | substrate | enzymes |
| P33261 | CYP2C19 | Cytochrome P450 2C19 | substrate | enzymes |
| P08908 | HTR1A | 5-hydroxytryptamine receptor 1A | agonist | targets |
| P34969 | HTR7 | 5-hydroxytryptamine receptor 7 | antagonist | targets |
| P46098 | HTR3A | 5-hydroxytryptamine receptor 3A | antagonist | targets |
| P23975 | SLC6A2 | Sodium-dependent noradrenaline transporter | blocker | targets |
| P31645 | SLC6A4 | Sodium-dependent serotonin transporter | inhibitor | targets |
| P08588 | ADRB1 | Beta-1 adrenergic receptor | ligand | targets |
| P28222 | HTR1B | 5-hydroxytryptamine receptor 1B | partial agonist | targets |