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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107786
CHEMBL2107786
Compound Name TERUTROBAN
ChEMBL Synonyms TERUTROBAN | Triplion | S18886
Max Phase 3
Trade Names
Molecular Formula C20H22ClNO4S

Additional synonyms for CHEMBL2107786 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc2C[C@@H](CCc2c1CCC(=O)O)NS(=O)(=O)c3ccc(Cl)cc3
Standard InChI InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10- ...
Download InChI
Standard InChI Key HWEOXFSBSQIWSY-MRXNPFEDSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107786

Molecule Features

CHEMBL2107786 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Thromboxane A2 receptor antagonist Thromboxane A2 receptor PubMed

Clinical Data

ClinicalTrials.gov TERUTROBAN
The Cochrane Collaboration TERUTROBAN

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 CHEMBL2107786. 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
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 0.973
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 0.370

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2069 Thromboxane A2 receptor Homo sapiens 1.000
CHEMBL4427 Prostanoid DP receptor Homo sapiens 1.000
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.867
CHEMBL5071 G protein-coupled receptor 44 Homo sapiens 0.647
CHEMBL217 Dopamine D2 receptor Homo sapiens 0.363

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
407.9 407.0958 3.5 6 83.47 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.6 - 3.35 .59 2 27 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL2107786. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HWEOXFSBSQIWSY-MRXNPFEDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107786



ACToR 165538-40-9
FDA SRS A6WX9391D8
Guide to Pharmacology 6073
IBM Patent System 2B9A39A5F05081EC12504C43100DE8C5
MolPort MolPort-039-101-327
Nikkaji J3.327.960D
PubChem 9938840
PubChem: Thomson Pharma 16306807
SureChEMBL SCHEMBL1896773
ZINC ZINC000003811419

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