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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL398435
CHEMBL398435
Compound Name TICAGRELOR
ChEMBL Synonyms BRILIQUE | BRILINTA | AR-C126532XX | TICAGRELOR | AZD6140
Max Phase 4 (Approved)
Trade Names BRILIQUE | BRILINTA
Molecular Formula C23H28F2N6O4S

Additional synonyms for CHEMBL398435 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCSc1nc(N[C@@H]2C[C@H]2c3ccc(F)c(F)c3)c4nnn([C@@H]5C[C@H](O ...
Download SMILES
Standard InChI InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-9-12(15)11-3 ...
Download InChI
Standard InChI Key OEKWJQXRCDYSHL-FNOIDJSQSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL398435

Molecule Features

CHEMBL398435 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:Y Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Purinergic receptor P2Y12 negative allosteric modulator Purinergic receptor P2Y12 FDA

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Atrial FibrillationD001281EFO:0000275atrial fibrillation3ClinicalTrials
Carotid StenosisD016893EFO:0002615internal carotid artery stenosis2ClinicalTrials
Peripheral Arterial DiseaseD058729EFO:0004265peripheral arterial disease3ClinicalTrials
Intracranial AneurysmD002532EFO:0003870brain aneurysm3ClinicalTrials
Renal Insufficiency, ChronicD051436EFO:0003884chronic kidney disease3ClinicalTrials
StrokeD020521EFO:0000712stroke3ClinicalTrials
Acute Coronary SyndromeD054058EFO:0005672acute coronary syndrome4ClinicalTrials
DailyMed
DailyMed
Myocardial InfarctionD009203EFO:0000612myocardial infarction3ClinicalTrials
Anemia, Sickle CellD000755Orphanet:232Sickle cell anemia2ClinicalTrials
Coronary DiseaseD003327EFO:0001645coronary heart disease3ClinicalTrials
Diabetes Mellitus, Type 2D003924EFO:0001360type II diabetes mellitus3ClinicalTrials
PneumoniaD011014EFO:0003106pneumonia2ClinicalTrials
Aortic Aneurysm, AbdominalD017544EFO:0004214Abdominal Aortic Aneurysm2ClinicalTrials
Aortic Valve StenosisD001024EFO:0000266aortic stenosis3ClinicalTrials
Coronary Artery DiseaseD003324EFO:0000378coronary artery disease3ClinicalTrials
IschemiaD007511EFO:0000556ischemia1ClinicalTrials
ThrombosisD013927HP:0004419Recurrent thrombophlebitis4ATC

Clinical Data

ClinicalTrials.gov TICAGRELOR
The Cochrane Collaboration TICAGRELOR

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 CHEMBL398435. 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
CHEMBL2188 Purinergic receptor P2Y12 Rattus norvegicus 1.000

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2188 Purinergic receptor P2Y12 Rattus norvegicus 1.000
CHEMBL2001 Purinergic receptor P2Y12 Homo sapiens 0.827

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
522.6 522.1861 2.01 10 138.44 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 4 2 10 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.26 3.05 2.02 2.02 3 36 0.23

Structural Alerts

There are no structural alerts for CHEMBL398435

Compound Cross References

ATC B - BLOOD AND BLOOD FORMING ORGANS
B01 - ANTITHROMBOTIC AGENTS
B01A - ANTITHROMBOTIC AGENTS
B01AC - Platelet aggregation inhibitors excl. heparin
B01AC24 - ticagrelor

ChemSpider ChemSpider:OEKWJQXRCDYSHL-FNOIDJSQSA-N
DailyMed ticagrelor
Wikipedia Ticagrelor

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL398435



BindingDB 50397205
ChEBI 68558
ChemicalBook CB51509134
DrugBank DB08816
DrugCentral 4184
eMolecules 36756307
FDA SRS GLH0314RVC
Guide to Pharmacology 1765
Human Metabolome Database HMDB0015702
IBM Patent System CB27D8A4A20D26FDF91C61C203B24D72
MolPort MolPort-023-329-971
Nikkaji J1.905.358J
PDBe TIQ
PharmGKB PA165374673
PubChem 9871419
PubChem: Drugs of the Future 49684205
PubChem: Thomson Pharma 14836432 14860737
Selleck ticagrelor
SureChEMBL SCHEMBL1979652
ZINC ZINC000028957444

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