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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1697763
CHEMBL1697763
Compound Name NIFURTOINOL
ChEMBL Synonyms NIFURTOINOL
Max Phase 0
Trade Names
Molecular Formula C9H8N4O6

Additional synonyms for CHEMBL1697763 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCN1C(=O)CN(\N=C\c2oc(cc2)[N+](=O)[O-])C1=O
Standard InChI InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19 ...
Download InChI
Standard InChI Key UIDWQGRXEVDFCA-XCVCLJGOSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1697763

Molecule Features

CHEMBL1697763 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 NIFURTOINOL
The Cochrane Collaboration NIFURTOINOL

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 CHEMBL1697763. 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
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 1.000
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.999
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.999
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.999
CHEMBL5514 Huntingtin Homo sapiens 0.997
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.997
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.997
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.997
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.994
CHEMBL5508 Dual specificity tyrosine-phosphorylation-regulated kinase 1A Rattus norvegicus 0.971
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.877
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.865
CHEMBL1741176 X-box-binding protein 1 Homo sapiens 0.825
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 0.816
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.786
CHEMBL1795168 CDGSH iron-sulfur domain-containing protein 1 Homo sapiens 0.719



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 1.000
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.999
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.999
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.999
CHEMBL5135 Voltage-gated potassium channel subunit Kv7.1 Cavia porcellus 0.998
CHEMBL5514 Huntingtin Homo sapiens 0.998
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.998
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 0.998
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.997
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.995
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 0.993
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.992
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.983
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.969
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.965

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
268.2 268.0444 -0.26 4 129.49 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 10 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.41 - -.17 -.17 1 19 0.35

Structural Alerts

There are 7 structural alerts for CHEMBL1697763. To view alerts please click here.

Compound Cross References

ATC J - ANTIINFECTIVES FOR SYSTEMIC USE
J01 - ANTIBACTERIALS FOR SYSTEMIC USE
J01X - OTHER ANTIBACTERIALS
J01XE - Nitrofuran derivatives
J01XE02 - nifurtoinol

ChemSpider ChemSpider:UIDWQGRXEVDFCA-XCVCLJGOSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1697763



ChEBI 88255
DrugCentral 1930
eMolecules 28290635
EPA CompTox Dashboard DTXSID30148747
FDA SRS 980688H13O
Mcule MCULE-6060823884
MolPort MolPort-022-052-710
PubChem 9571062
PubChem: Thomson Pharma 14823983
SureChEMBL SCHEMBL1649671
ZINC ZINC000001482118

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