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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1107
CHEMBL1107
Compound Name HALOFANTRINE
ChEMBL Synonyms HALOFANTRINE HYDROCHLORIDE | WR-171669 | HALOFANTRINE | HALFAN
Max Phase 4 (Approved)
Trade Names HALFAN
Molecular Formula C26H30Cl2F3NO

Additional synonyms for CHEMBL1107 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c3cc(ccc13)C(F)(F)F
Standard InChI InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-1 ...
Download InChI
Standard InChI Key FOHHNHSLJDZUGQ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Manually Added Drugs
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1107

Molecule Features

CHEMBL1107 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Discontinued

Mechanism of Action

Mechanism of Action ChEMBL Target References
Ferriprotoporphyrin IX inhibitor Ferriprotoporphyrin IX PubMed

Clinical Data

ClinicalTrials.gov HALOFANTRINE
The Cochrane Collaboration HALOFANTRINE

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 CHEMBL1107. 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
CHEMBL2808 LXR-alpha Homo sapiens 0.637
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.385

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2808 LXR-alpha Homo sapiens 0.510
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.414

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
500.4 499.1657 8.2 11 23.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.57 9.44 8.9 6.93 3 33 0.27

Structural Alerts

There are 7 structural alerts for CHEMBL1107. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01B - ANTIMALARIALS
P01BX - Other antimalarials
P01BX01 - halofantrine

ChemSpider ChemSpider:FOHHNHSLJDZUGQ-UHFFFAOYSA-N
Wikipedia Halofantrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1107



ACToR 66051-63-6 69756-53-2
BindingDB 79214
ChEBI 94392
DrugBank DB01218
DrugCentral 1350
eMolecules 901958
EPA CompTox Dashboard DTXSID0023119
Human Metabolome Database HMDB15349
LINCS LSM-5072
Nikkaji J18.879D
PharmGKB PA449839
PubChem 37393
PubChem: Thomson Pharma 14859927
SureChEMBL SCHEMBL43795

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