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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL38827
CHEMBL38827
Compound Name LUMEFANTRINE
ChEMBL Synonyms LUMEFANTRINE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C30H32Cl3NO

Additional synonyms for CHEMBL38827 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)\c4cc(Cl)ccc4c ...
Download SMILES
Standard InChI InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23 ...
Download InChI
Standard InChI Key DYLGFOYVTXJFJP-MYYYXRDXSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL38827

Molecule Features

CHEMBL38827 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MalariaD008288EFO:0001068malaria4DailyMed

Clinical Data

ClinicalTrials.gov LUMEFANTRINE
The Cochrane Collaboration LUMEFANTRINE

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 CHEMBL38827. 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
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.645
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.353

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.589
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.588
CHEMBL4804 Dual specificity phosphatase Cdc25B Homo sapiens 0.463
CHEMBL1741221 Cysteine protease ATG4B Homo sapiens 0.373

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
529 527.1549 9.15 10 23.47 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.44 8.71 8.67 7.42 3 35 0.22

Structural Alerts

There are 3 structural alerts for CHEMBL38827. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DYLGFOYVTXJFJP-MYYYXRDXSA-N
DailyMed lumefantrine
PubChem SID: 124893326 SID: 144206044 SID: 170465388 SID: 50112743
Wikipedia Lumefantrine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL38827



ACToR 120583-69-9 82186-77-4
ChEBI 156095
ChemicalBook CB7854882
DrugBank DB06708
DrugCentral 1617
eMolecules 27521601
EPA CompTox Dashboard DTXSID3046663
Guide to Pharmacology 9969
Human Metabolome Database HMDB0015653
MolPort MolPort-006-394-826
Nikkaji J3.642.651I
PharmGKB PA165111722
PubChem 6437380
PubChem: Thomson Pharma 14885370
SureChEMBL SCHEMBL127331

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