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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106114
CHEMBL2106114
Compound Name CLOROQUALONE
ChEMBL Synonyms CLOROQUALONE
Max Phase 0
Trade Names
Molecular Formula C16H12Cl2N2O

Additional synonyms for CHEMBL2106114 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=Nc2ccccc2C(=O)N1c3c(Cl)cccc3Cl
Standard InChI InChI=1S/C16H12Cl2N2O/c1-2-14-19-13-9-4-3-6-10(13)16(21)20(1 ...
Download InChI
Standard InChI Key SONHVLIDLXLSOL-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106114

Molecule Features

CHEMBL2106114 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 CLOROQUALONE
The Cochrane Collaboration CLOROQUALONE

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106114. 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
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 0.886
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.754
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.457
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.388
CHEMBL2854 Cholecystokinin B receptor Mus musculus 0.205

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.741
CHEMBL3948 Angiotensin II type 1a (AT-1a) receptor Oryctolagus cuniculus 0.687
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.353
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.311
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.237

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
319.2 318.0327 4.61 2 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
- .41 4 4 2 21 0.81

Structural Alerts

There are no structural alerts for CHEMBL2106114

Compound Cross References

ChemSpider ChemSpider:SONHVLIDLXLSOL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106114



ACToR 25509-07-3
eMolecules 4420414
EPA CompTox Dashboard DTXSID10180201
FDA SRS 172D4Q6LOW
IBM Patent System 06BE77355A709EA883E9419E80B69CE5
Mcule MCULE-4400102241
MolPort MolPort-001-532-288
Nikkaji J20.634B
PubChem 63338
PubChem: Thomson Pharma 16828679
SureChEMBL SCHEMBL1550905
ZINC ZINC000000001203

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