ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106744
CHEMBL2106744
Compound Name METRONIDAZOLE BENZOATE
ChEMBL Synonyms METRONIDAZOLE BENZOATE
Max Phase 2
Trade Names
Molecular Formula C13H15N3O5

Additional synonyms for CHEMBL2106744 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc([N+](=O)[O-])n1CCO.OC(=O)c2ccccc2
Standard InChI InChI=1S/C7H6O2.C6H9N3O3/c8-7(9)6-4-2-1-3-5-6;1-5-7-4-6(9(11 ...
Download InChI
Standard InChI Key IWJNWLCKXALHSX-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2106744

Molecule Features

CHEMBL2106744 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
PERIODONTITISD010518EFO:0000649PERIODONTITIS2ClinicalTrials
ClinicalTrials

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2106744. 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
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.993
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.766
CHEMBL5514 Huntingtin Homo sapiens 0.700
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.671
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.497
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.385
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.351
CHEMBL2392 DNA polymerase beta Homo sapiens 0.348
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.316
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.228



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.935
CHEMBL1952 Thymidylate synthase Homo sapiens 0.866
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.583
CHEMBL1293222 Nucleotide-binding oligomerization domain-containing protein 1 Homo sapiens 0.547
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.302
CHEMBL5514 Huntingtin Homo sapiens 0.288
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.285
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.264
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.227

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
171.2 171.0644 -0.34 3 83.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.58 -.14 -.14 1 12 0.5

Structural Alerts

There are 4 structural alerts for CHEMBL2106744. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IWJNWLCKXALHSX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2106744



PubChem 18974658
SureChEMBL SCHEMBL366212

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