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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL290960
CHEMBL290960
Compound Name NIFURTIMOX
ChEMBL Synonyms BAY A2502 | DNDI1613515 | BAY 2502 | BAYER 2502 | BAY-2502 | NIFURTIMOX
Max Phase 4 (Approved)
Trade Names
Molecular Formula C10H13N3O5S

Additional synonyms for CHEMBL290960 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1CS(=O)(=O)CCN1\N=C\c2oc(cc2)[N+](=O)[O-]
Standard InChI InChI=1S/C10H13N3O5S/c1-8-7-19(16,17)5-4-12(8)11-6-9-2-3-10( ...
Download InChI
Standard InChI Key ARFHIAQFJWUCFH-IZZDOVSWSA-N

Sources

  • British National Formulary
  • Drugs for Neglected Diseases Initiative (DNDi)
  • MMV Pathogen Box
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL290960

Molecule Features

CHEMBL290960 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov NIFURTIMOX
The Cochrane Collaboration NIFURTIMOX

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 CHEMBL290960. 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
CHEMBL2392 DNA polymerase beta Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.998
CHEMBL5514 Huntingtin Homo sapiens 0.997
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.996
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.995
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.992
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.989
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.982
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.975
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.964
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.932
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.637
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.382
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.327
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.295
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.283
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.236
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.227



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 0.999
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.996
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.995
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.993
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.993
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.989
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.976
CHEMBL5514 Huntingtin Homo sapiens 0.971
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.930
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.916
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.891
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.868
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.762
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.706
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.689
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.660
CHEMBL1741179 Probable DNA dC->dU-editing enzyme APOBEC-3A Homo sapiens 0.600
CHEMBL4143 Calpain 2 Sus scrofa 0.525
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.520

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
287.3 287.0576 0.77 3 117.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - .73 .73 1 19 0.46

Structural Alerts

There are 6 structural alerts for CHEMBL290960. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01C - AGENTS AGAINST LEISHMANIASIS AND TRYPANOSOMIASIS
P01CC - Nitrofuran derivatives
P01CC01 - nifurtimox

ChemSpider ChemSpider:ARFHIAQFJWUCFH-IZZDOVSWSA-N
Wikipedia Nifurtimox

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL290960



ChEBI 7566
DrugBank DB11820
DrugCentral 1929
eMolecules 28295297
KEGG Ligand C08002
MolPort MolPort-006-395-353
PubChem 6842999
PubChem: Drugs of the Future 26683773
PubChem: Thomson Pharma 14775577
SureChEMBL SCHEMBL1650162

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