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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL203266
CHEMBL203266
Compound Name TRIMETAZIDINE
ChEMBL Synonyms TRIMETAZIDINE | VASTAREL MR | VASTAREL | 40045 | TRIMETAZIDINE HYDROCHLORIDE
Max Phase 4 (Approved)
Trade Names VASTAREL MR | VASTAREL
Molecular Formula C14H22N2O3

Additional synonyms for CHEMBL203266 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CN2CCNCC2)c(OC)c1OC
Standard InChI InChI=1S/C14H22N2O3/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16 ...
Download InChI
Standard InChI Key UHWVSEOVJBQKBE-UHFFFAOYSA-N

Sources

  • British National Formulary
  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL203266

Molecule Features

CHEMBL203266 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Cardiomyopathy, HypertrophicD002312EFO:0000538hypertrophic cardiomyopathy2ClinicalTrials
Heart FailureD006333EFO:0003144heart failure1ClinicalTrials
Carcinoma, HepatocellularD006528EFO:0000182hepatocellular carcinoma3ClinicalTrials
Cardiovascular DiseasesD002318EFO:0000319cardiovascular disease4ATC
Hypertension, PulmonaryD006976EFO:0001361pulmonary hypertension2ClinicalTrials

Clinical Data

ClinicalTrials.gov TRIMETAZIDINE
The Cochrane Collaboration TRIMETAZIDINE

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 CHEMBL203266. 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
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 0.999
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.999
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.995
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.974
CHEMBL228 Serotonin transporter Homo sapiens 0.781
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.760
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.749
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.648
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.495
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.418
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.266
CHEMBL222 Norepinephrine transporter Homo sapiens 0.212



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2577 Sodium/hydrogen exchanger 1 Rattus norvegicus 1.000
CHEMBL3459 Serotonin 1b (5-HT1b) receptor Rattus norvegicus 0.999
CHEMBL2967 Dopamine D1 receptor Bos taurus 0.998
CHEMBL1833 Serotonin 2b (5-HT2b) receptor Homo sapiens 0.994
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.971
CHEMBL4078 Acetylcholinesterase Electrophorus electricus 0.958
CHEMBL228 Serotonin transporter Homo sapiens 0.896
CHEMBL1916 Alpha-2c adrenergic receptor Homo sapiens 0.814
CHEMBL273 Serotonin 1a (5-HT1a) receptor Rattus norvegicus 0.774
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.638
CHEMBL322 Serotonin 2a (5-HT2a) receptor Rattus norvegicus 0.625
CHEMBL1942 Alpha-2b adrenergic receptor Homo sapiens 0.593
CHEMBL219 Dopamine D4 receptor Homo sapiens 0.522
CHEMBL214 Serotonin 1a (5-HT1a) receptor Homo sapiens 0.464
CHEMBL4892 Alpha-1a adrenergic receptor Bos taurus 0.369
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.369
CHEMBL222 Norepinephrine transporter Homo sapiens 0.326
CHEMBL4153 Sigma-1 receptor Cavia porcellus 0.323
CHEMBL2490 Serotonin 2a (5-HT2a) receptor Sus scrofa 0.228

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
266.3 266.163 1.12 5 42.96 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.07 -.19 -1.78 1 19 0.86

Structural Alerts

There are no structural alerts for CHEMBL203266

Compound Cross References

ATC C - CARDIOVASCULAR SYSTEM
C01 - CARDIAC THERAPY
C01E - OTHER CARDIAC PREPARATIONS
C01EB - Other cardiac preparations
C01EB15 - trimetazidine

ChemSpider ChemSpider:UHWVSEOVJBQKBE-UHFFFAOYSA-N
PubChem SID: 11112605 SID: 56423815
Wikipedia Trimetazidine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL203266



ACToR 5011-34-7
BindingDB 80613
Brenda 143789
ChEBI 94789
ChemicalBook CB4126777
DrugBank DB09069
DrugCentral 2750
eMolecules 846657
EPA CompTox Dashboard DTXSID2048531
FDA SRS N9A0A0R9S8
IBM Patent System 891CE5A60EC15864ED51E09748F625A2
LINCS LSM-5938
Mcule MCULE-9820869946
MolPort MolPort-000-163-289
Nikkaji J8.797A
PubChem 21109
PubChem: Thomson Pharma 14799141
SureChEMBL SCHEMBL230374
ZINC ZINC000019358638

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