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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL435966
CHEMBL435966
Compound Name NIMORAZOLE
ChEMBL Synonyms K-1900 | NIMORAZOLE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C9H14N4O3

Additional synonyms for CHEMBL435966 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1cncn1CCN2CCOCC2
Standard InChI InChI=1S/C9H14N4O3/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4 ...
Download InChI
Standard InChI Key MDJFHRLTPRPZLY-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL435966

Molecule Features

CHEMBL435966 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
CARCINOMA, SQUAMOUS CELLD002294EFO:0000181HEAD AND NECK SQUAMOUS CELL CARCINOMA3ClinicalTrials

Clinical Data

ClinicalTrials.gov NIMORAZOLE
The Cochrane Collaboration NIMORAZOLE

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 CHEMBL435966. 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
CHEMBL4508 Glutaminyl-peptide cyclotransferase Homo sapiens 0.892
CHEMBL3070 Intercellular adhesion molecule-1 Homo sapiens 0.401
CHEMBL5514 Huntingtin Homo sapiens 0.212
CHEMBL1293292 ATP-sensitive inward rectifier potassium channel 1 Homo sapiens 0.204
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.201

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5804 Toll-like receptor 9 Homo sapiens 1.000
CHEMBL1293292 ATP-sensitive inward rectifier potassium channel 1 Homo sapiens 0.718
CHEMBL2573 P-glycoprotein 3 Mus musculus 0.701
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.292
CHEMBL3070 Intercellular adhesion molecule-1 Homo sapiens 0.263

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
226.2 226.1066 -0.23 4 76.11 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.65 -.15 -.22 1 16 0.52

Structural Alerts

There are 4 structural alerts for CHEMBL435966. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01A - AGENTS AGAINST AMOEBIASIS AND OTHER PROTOZOAL DISEASES
P01AB - Nitroimidazole derivatives
P01AB06 - nimorazole

ChemSpider ChemSpider:MDJFHRLTPRPZLY-UHFFFAOYSA-N
PubChem SID: 170466578 SID: 92764328

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL435966



ACToR 6506-37-2
ChEBI 134929
DrugBank DB12172
DrugCentral 1938
eMolecules 6215002
EPA CompTox Dashboard DTXSID1057795
FDA SRS 469ULX0H4G
IBM Patent System 0EDC0F0C3D4661C0928AACBEC2E71F92
MolPort MolPort-006-117-794
PubChem 23009
PubChem: Thomson Pharma 14749219
SureChEMBL SCHEMBL21836
ZINC ZINC000026167988

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