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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2106744
CHEMBL2106744
Compound Name METRONIDAZOLE BENZOATE
ChEMBL Synonyms Metronidazole Benzoate
Max Phase 0
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

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

Structural Alerts

There are no structural alerts for CHEMBL2106744

Alternate Forms of Compound in ChEMBL


CHEMBL2106744

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 0.990
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.783
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.717
CHEMBL5514 Huntingtin Homo sapiens 0.694
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.694
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.524
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.426
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.371
CHEMBL2392 DNA polymerase beta Homo sapiens 0.359
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.326
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.244



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.947
CHEMBL1952 Thymidylate synthase Homo sapiens 0.871
CHEMBL1293222 Nucleotide-binding oligomerization domain-containing protein 1 Homo sapiens 0.648
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.582
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.399
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.303
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.286
CHEMBL1825 TNF-alpha Homo sapiens 0.280
CHEMBL5514 Huntingtin Homo sapiens 0.271
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.248
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.222

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

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
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