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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1413176
CHEMBL1413176
Compound Name NIFENAZONE
ChEMBL Synonyms NIFENAZONE
Max Phase 0
Trade Names
Molecular Formula C17H16N4O2

Additional synonyms for CHEMBL1413176 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1N(C(=O)C(=C1C)NC(=O)c2cccnc2)c3ccccc3
Standard InChI InChI=1S/C17H16N4O2/c1-12-15(19-16(22)13-7-6-10-18-11-13)17( ...
Download InChI
Standard InChI Key BRZANEXCSZCZCI-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1413176

Molecule Features

CHEMBL1413176 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
ArthralgiaD018771HP:0002829arthralgia0ATC
MyalgiaD063806HP:0003326Myalgia0ATC

Clinical Data

ClinicalTrials.gov NIFENAZONE
The Cochrane Collaboration NIFENAZONE

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 CHEMBL1413176. 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
CHEMBL5387 Sonic hedgehog protein Mus musculus 0.597
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.467

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.542
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.371
CHEMBL5387 Sonic hedgehog protein Mus musculus 0.279

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
308.3 308.1273 2.13 3 68.92 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.21 3.8 -.32 -.32 3 23 0.81

Structural Alerts

There are no structural alerts for CHEMBL1413176

Compound Cross References

ATC M - MUSCULO-SKELETAL SYSTEM
M02 - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02A - TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
M02AA - Antiinflammatory preparations, non-steroids for topical use
M02AA24 - nifenazone

N - NERVOUS SYSTEM
N02 - ANALGESICS
N02B - OTHER ANALGESICS AND ANTIPYRETICS
N02BB - Pyrazolones
N02BB05 - nifenazone

ChemSpider ChemSpider:BRZANEXCSZCZCI-UHFFFAOYSA-N
PubChem SID: 11112511 SID: 144204070 SID: 170466050 SID: 26666234 SID: 26748748

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1413176



ACToR 2139-47-1
ChEBI 31910
DrugCentral 1924
eMolecules 592415
EPA CompTox Dashboard DTXSID7045366
FDA SRS 8780F0K71U
IBM Patent System 31AC8A28D22EB5DF944DBF4445DB3C19
LINCS LSM-5583
Mcule MCULE-1445985424
MolPort MolPort-001-015-123
Nikkaji J7.334B
PubChem 4487
PubChem: Thomson Pharma 14776452
SureChEMBL SCHEMBL25945
ZINC ZINC000000057417

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