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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1200901
CHEMBL1200901
Compound Name HALOFANTRINE HYDROCHLORIDE
ChEMBL Synonyms HALFAN | HALOFANTRINE HYDROCHLORIDE | WR-171669
Max Phase 4 (Approved)
Trade Names HALFAN
Molecular Formula C26H31Cl3F3NO

Additional synonyms for CHEMBL1200901 found using NCI Chemical Identifier Resolver

Compound Representations

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

Sources

  • British National Formulary
  • Manually Added Drugs
  • Orange Book
  • PubChem BioAssays
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1200901

Molecule Features

CHEMBL1200901 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 HYDROCHLORIDE
The Cochrane Collaboration HALOFANTRINE HYDROCHLORIDE

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 CHEMBL1200901. 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 CHEMBL1200901. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WANGFTDWOFGECH-UHFFFAOYSA-N
PubChem SID: 144204188 SID: 170465140 SID: 56463552

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1200901



ACToR 36167-63-2 106927-11-1
eMolecules 10193554
EPA CompTox Dashboard DTXSID0045464
PubChem 71773345 37392
PubChem: Drugs of the Future 12013102
PubChem: Thomson Pharma 14861164
SureChEMBL SCHEMBL466895

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