ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL279960
CHEMBL279960
Compound Name MECLOQUALONE
ChEMBL Synonyms W 4744 | MECLOQUALONE
Max Phase 0
Trade Names
Molecular Formula C15H11ClN2O

Additional synonyms for CHEMBL279960 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=Nc2ccccc2C(=O)N1c3ccccc3Cl
Standard InChI InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)1 ...
Download InChI
Standard InChI Key SFITWQDBYUMAPS-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL279960

Molecule Features

CHEMBL279960 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 MECLOQUALONE
The Cochrane Collaboration MECLOQUALONE

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 CHEMBL279960. 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
CHEMBL1861 4-hydroxyphenylpyruvate dioxygenase Homo sapiens 0.999
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.654
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.519
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.362
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.318

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1861 4-hydroxyphenylpyruvate dioxygenase Homo sapiens 0.996
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.670
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.560
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.529
CHEMBL5514 Huntingtin Homo sapiens 0.414
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.340
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.299
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.265
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.217

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
270.7 270.056 3.28 1 32.67 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.66 2.83 2.83 2 19 0.8

Structural Alerts

There are no structural alerts for CHEMBL279960

Compound Cross References

ChemSpider ChemSpider:SFITWQDBYUMAPS-UHFFFAOYSA-N
PubChem SID: 144206423
Wikipedia Mecloqualone

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL279960



ACToR 340-57-8
ChEBI 135113
DrugCentral 3334
eMolecules 757585
EPA CompTox Dashboard DTXSID7048875
FDA SRS 09XU4VDV7E
IBM Patent System 7B2EF1CB79DDA08C75332058EF1231E7
Mcule MCULE-8323512865
Nikkaji J5.685E
PubChem 9567
PubChem: Thomson Pharma 14848392
SureChEMBL SCHEMBL113419
ZINC ZINC000000001656

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