ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL47405
CHEMBL47405
Compound Name ETANIDAZOLE
ChEMBL Synonyms SR 2508 | Etanidazole | RADINYL
Max Phase 0
Trade Names
Molecular Formula C7H10N4O4

Additional synonyms for CHEMBL47405 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCCNC(=O)Cn1ccnc1[N+](=O)[O-]
Standard InChI InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h ...
Download InChI
Standard InChI Key WCDWBPCFGJXFJZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL47405

Molecule Features

CHEMBL47405 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 ETANIDAZOLE
The Cochrane Collaboration ETANIDAZOLE

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 CHEMBL47405. 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
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.977
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.942
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.941
CHEMBL5514 Huntingtin Homo sapiens 0.939
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.710
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.699
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.686
CHEMBL2392 DNA polymerase beta Homo sapiens 0.672
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.608
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.406



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.917
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.848
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.763
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.690
CHEMBL5514 Huntingtin Homo sapiens 0.443
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.438
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.387
CHEMBL2392 DNA polymerase beta Homo sapiens 0.340
CHEMBL1921666 DNA gyrase subunit B Staphylococcus aureus 0.337
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.313
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.285
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.209

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
214.2 214.0702 -1.1 5 110.29 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.74 .41 -1.37 -1.37 1 15 0.48

Structural Alerts

There are 4 structural alerts for CHEMBL47405. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WCDWBPCFGJXFJZ-UHFFFAOYSA-N
PubChem SID: 11112677 SID: 144204150 SID: 148250 SID: 170466603 SID: 26749865
Wikipedia Etanidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL47405



ACToR 22668-01-5
ChEBI 75473
DrugBank DB12736
eMolecules 33507364
EPA CompTox Dashboard DTXSID8045434
FDA SRS 30DKA3Q1HL
IBM Patent System 45C4FEBA9EF7BB5D5F4F2E34B82BB4BE
LINCS LSM-4774
PubChem 3276
PubChem: Drugs of the Future 12013112
PubChem: Thomson Pharma 15220289
SureChEMBL SCHEMBL4414
ZINC ZINC000001873938

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