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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL446918
CHEMBL446918
Compound Name CLOPIDOL
ChEMBL Synonyms CLOPIDOL
Max Phase 0
Trade Names
Molecular Formula C7H7Cl2NO

Additional synonyms for CHEMBL446918 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=C(Cl)C(=O)C(=C(C)N1)Cl
Standard InChI InChI=1S/C7H7Cl2NO/c1-3-5(8)7(11)6(9)4(2)10-3/h1-2H3,(H,10,1 ...
Download InChI
Standard InChI Key ZDPIZLCVJAAHHR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL446918

Molecule Features

CHEMBL446918 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov CLOPIDOL
The Cochrane Collaboration CLOPIDOL

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 CHEMBL446918. 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
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.684
CHEMBL1921666 DNA gyrase subunit B Staphylococcus aureus 0.604
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.272
CHEMBL2015 Glutamate (NMDA) receptor subunit zeta 1 Homo sapiens 0.200

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL230 Cyclooxygenase-2 Homo sapiens 0.696
CHEMBL1921666 DNA gyrase subunit B Staphylococcus aureus 0.596
CHEMBL2949 Cyclooxygenase-1 Ovis aries 0.382
CHEMBL1795186 Bromodomain-containing protein 3 Homo sapiens 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
192 190.9905 2.3 0 32.86 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.69 - 2.17 2.14 1 11 0.67

Structural Alerts

There are 4 structural alerts for CHEMBL446918. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZDPIZLCVJAAHHR-UHFFFAOYSA-N
PubChem SID: 170465668 SID: 26749038

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL446918



ACToR 2971-90-6 11116-46-4
eMolecules 31759488 499260
EPA CompTox Dashboard DTXSID8041793
FDA SRS 8J763HFF5N
IBM Patent System 56F942EDC33E571EFF5AD5E117AC74CD
Mcule MCULE-1574704934
MolPort MolPort-019-687-115 MolPort-002-507-947
Nikkaji J7.399G
PubChem 18087
PubChem: Thomson Pharma 14993050 15971774
SureChEMBL SCHEMBL661598
ZINC ZINC000008830661

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