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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104993
CHEMBL2104993
Compound Name VORTIOXETINE
ChEMBL Synonyms VORTIOXETINE HYDROBROMIDE | TRINTELLIX | VORTIOXETINE | Lu AA21004 (HBr) | BRINTELLIX
Max Phase 4 (Approved)
Trade Names TRINTELLIX | BRINTELLIX
Molecular Formula C18H22N2S

Additional synonyms for CHEMBL2104993 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(Sc2ccccc2N3CCNCC3)c(C)c1
Standard InChI InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16( ...
Download InChI
Standard InChI Key YQNWZWMKLDQSAC-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL2104993

Molecule Features

CHEMBL2104993 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:Y Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Serotonin 1a (5-HT1a) receptor agonist Serotonin 1a (5-HT1a) receptor DailyMed PubMed
Serotonin 3a (5-HT3a) receptor antagonist Serotonin 3a (5-HT3a) receptor DailyMed PubMed
Serotonin transporter inhibitor Serotonin transporter DailyMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Feeding and Eating DisordersD001068EFO:0005203eating disorder2ClinicalTrials
Depressive DisorderD003866EFO:0003761unipolar depression4ATC
ClinicalTrials
Depressive Disorder, MajorD003865EFO:0003761unipolar depression4DailyMed
Liver DiseasesD008107EFO:0001421liver disease1ClinicalTrials
Attention Deficit Disorder with HyperactivityD001289EFO:0003888attention deficit hyperactivity disorder2ClinicalTrials

Clinical Data

ClinicalTrials.gov VORTIOXETINE
The Cochrane Collaboration VORTIOXETINE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2104993. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 1.000
CHEMBL313 Serotonin transporter Rattus norvegicus 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 0.998
CHEMBL1275212 Ketohexokinase Homo sapiens 0.982
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.982
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.698
CHEMBL238 Dopamine transporter Homo sapiens 0.612
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.452
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.416
CHEMBL4744 Alpha-2a adrenergic receptor Bos taurus 0.350
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.294



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1899 Serotonin 3a (5-HT3a) receptor Homo sapiens 1.000
CHEMBL228 Serotonin transporter Homo sapiens 1.000
CHEMBL222 Norepinephrine transporter Homo sapiens 0.998
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.998
CHEMBL313 Serotonin transporter Rattus norvegicus 0.997
CHEMBL238 Dopamine transporter Homo sapiens 0.993
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.993
CHEMBL1275212 Ketohexokinase Homo sapiens 0.847
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.485
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.269
CHEMBL3155 Serotonin 7 (5-HT7) receptor Homo sapiens 0.215
CHEMBL3223 Serotonin 7 (5-HT7) receptor Rattus norvegicus 0.201

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
298.5 298.1504 3.86 3 15.27 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.85 3.37 2.19 2 21 0.93

Structural Alerts

There are no structural alerts for CHEMBL2104993

Compound Cross References

ATC N - NERVOUS SYSTEM
N06 - PSYCHOANALEPTICS
N06A - ANTIDEPRESSANTS
N06AX - Other antidepressants
N06AX26 - vortioxetine

ChemSpider ChemSpider:YQNWZWMKLDQSAC-UHFFFAOYSA-N
DailyMed vortioxetine hydrobromide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104993



BindingDB 50400902
ChEBI 76016
ChemicalBook CB62614395
DrugBank DB09068
DrugCentral 4806
FDA SRS 3O2K1S3WQV
Guide to Pharmacology 7351
IBM Patent System 536306E88A2D4C74F6A2C7502A150AE8
LINCS LSM-45585
MolPort MolPort-023-298-791
Nikkaji J3.095.728H
PharmGKB PA166122595
PubChem 9966051
PubChem: Thomson Pharma 14942974
SureChEMBL SCHEMBL236115
ZINC ZINC000034051848

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YQNWZWMKLDQSAC-UHFFFAOYSA-N spacer
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