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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 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

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

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 0.794
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.734
CHEMBL5514 Huntingtin Homo sapiens 0.720
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.549
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.455
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.411
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.397
CHEMBL2392 DNA polymerase beta Homo sapiens 0.392
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.354
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.265



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.944
CHEMBL1952 Thymidylate synthase Homo sapiens 0.871
CHEMBL2695 Focal adhesion kinase 1 Homo sapiens 0.605
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.600
CHEMBL1293222 Nucleotide-binding oligomerization domain-containing protein 1 Homo sapiens 0.558
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.319
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.301
CHEMBL1825 TNF-alpha Homo sapiens 0.299
CHEMBL5514 Huntingtin Homo sapiens 0.286
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.260
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.236
CHEMBL4143 Calpain 2 Sus scrofa 0.208

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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