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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL869
CHEMBL869
Compound Name NITROFURAZONE
ChEMBL Synonyms FURACIN | NITROFURAZONE | FURACILIN | ACTIN-N | NITROFURAL | Furazone
Max Phase 4 (Approved)
Withdrawn Yes
Trade Names Actin-N | Nitrofural | Furazone | Furacin | Nitrofurazone
Molecular Formula C6H6N4O4

Additional synonyms for CHEMBL869 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=N)N\N=C\c1oc(cc1)[N+](=O)[O-]
Standard InChI InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H, ...
Download InChI
Standard InChI Key IAIWVQXQOWNYOU-FPYGCLRLSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL869

Molecule Features

CHEMBL869 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:Y Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Withdrawn

Withdrawal Information

Year
Country United States
Reason

Mechanism of Action

Mechanism of Action ChEMBL Target References
DNA inhibitor DNA PubMed PubMed

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

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 CHEMBL869. 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
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 1.000
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL3687 Arachidonate 12-lipoxygenase Homo sapiens 1.000
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 1.000
CHEMBL5514 Huntingtin Homo sapiens 1.000
CHEMBL3563 Cruzipain Trypanosoma cruzi 1.000
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 1.000
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.999
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.998
CHEMBL3797 Serine-protein kinase ATM Homo sapiens 0.998
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.997
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.993
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.982
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.976
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.966



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 1.000
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 1.000
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 1.000
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 1.000
CHEMBL2635 Dual specificity protein phosphatase 3 Homo sapiens 1.000
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 1.000
CHEMBL2392 DNA polymerase beta Homo sapiens 1.000
CHEMBL5514 Huntingtin Homo sapiens 1.000
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 1.000
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 1.000
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 1.000
CHEMBL3151 Intestinal alkaline phosphatase Mus musculus 1.000
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.999
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.999
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.999
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.999
CHEMBL6175 Lysine-specific demethylase 4C Homo sapiens 0.997
CHEMBL1293237 Bloom syndrome protein Homo sapiens 0.997
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.995
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.994

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
198.1 198.0389 0.91 4 127.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.44 .82 .82 1 14 0.29

Structural Alerts

There are 9 structural alerts for CHEMBL869. 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
P01CC02 - nitrofural

D - DERMATOLOGICALS
D08 - ANTISEPTICS AND DISINFECTANTS
D08A - ANTISEPTICS AND DISINFECTANTS
D08AF - Nitrofuran derivatives
D08AF01 - nitrofural

D - DERMATOLOGICALS
D09 - MEDICATED DRESSINGS
D09A - MEDICATED DRESSINGS
D09AA - Medicated dressings with antiinfectives
D09AA03 - nitrofural

S - SENSORY ORGANS
S02 - OTOLOGICALS
S02A - ANTIINFECTIVES
S02AA - Antiinfectives
S02AA02 - nitrofural

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01A - ANTIINFECTIVES
S01AX - Other antiinfectives
S01AX04 - nitrofural

B - BLOOD AND BLOOD FORMING ORGANS
B05 - BLOOD SUBSTITUTES AND PERFUSION SOLUTIONS
B05C - IRRIGATING SOLUTIONS
B05CA - Antiinfectives
B05CA03 - nitrofural

ChemSpider ChemSpider:IAIWVQXQOWNYOU-FPYGCLRLSA-N
PubChem SID: 144204548 SID: 144210186 SID: 144213996 SID: 170464946 SID: 17389801 SID: 26747226 SID: 26752739
Wikipedia Nitrofural

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL869



ACToR 59-87-0
Atlas nitrofurazone
DrugBank DB00336
eMolecules 511054
EPA CompTox Dashboard DTXSID5020944
FDA SRS X8XI70B5Z6
Human Metabolome Database HMDB14480
KEGG Ligand C08042
Mcule MCULE-5485227436
MolPort MolPort-006-012-954
PDBe NFZ
PubChem 5447130
PubChem: Thomson Pharma 15171650
Selleck Nitrofurazone(ACTIN-N)
SureChEMBL SCHEMBL25416
ZINC ZINC00897369

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