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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105918
CHEMBL2105918
Compound Name AFLOQUALONE
ChEMBL Synonyms AFLOQUALONE
Max Phase 0
Trade Names
Molecular Formula C16H14FN3O

Additional synonyms for CHEMBL2105918 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccccc1N2C(=Nc3ccc(N)cc3C2=O)CF
Standard InChI InChI=1S/C16H14FN3O/c1-10-4-2-3-5-14(10)20-15(9-17)19-13-7-6 ...
Download InChI
Standard InChI Key VDOSWXIDETXFET-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105918

Molecule Features

CHEMBL2105918 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 AFLOQUALONE
The Cochrane Collaboration AFLOQUALONE

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 CHEMBL2105918. 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
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.580
CHEMBL1861 4-hydroxyphenylpyruvate dioxygenase Homo sapiens 0.315

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3267 PI3-kinase p110-gamma subunit Homo sapiens 0.936
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.710
CHEMBL1075051 Dihydrofolate reductase Bos taurus 0.680
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.537
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.446
CHEMBL5514 Huntingtin Homo sapiens 0.420
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.378
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.348
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.255
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.217
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.207

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
283.3 283.1121 2.75 2 60.91 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.73 .85 .85 3 21 0.74

Structural Alerts

There are 4 structural alerts for CHEMBL2105918. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VDOSWXIDETXFET-UHFFFAOYSA-N
PubChem SID: 144206000

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105918



ACToR 56287-74-2
ChEBI 31177
ChemicalBook CB3699964
DrugCentral 98
eMolecules 901338
EPA CompTox Dashboard DTXSID5022562
FDA SRS CO4U2C8ORZ
IBM Patent System E8668D9C29137ADD70749A370FBE253A
LINCS LSM-45800
MolPort MolPort-005-940-762
Nikkaji J3.197F
PubChem 2040
PubChem: Drugs of the Future 12014001
PubChem: Thomson Pharma 14948287
SureChEMBL SCHEMBL400184
ZINC ZINC000013831145

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