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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1466172
CHEMBL1466172
Compound Name METRONIDAZOLE BENZOATE
ChEMBL Synonyms METRONIDAZOLE BENZOATE
Max Phase 2
Trade Names
Molecular Formula C13H13N3O4

Additional synonyms for CHEMBL1466172 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ncc([N+](=O)[O-])n1CCOC(=O)c2ccccc2
Standard InChI InChI=1S/C13H13N3O4/c1-10-14-9-12(16(18)19)15(10)7-8-20-13(1 ...
Download InChI
Standard InChI Key CUUCCLJJOWSASK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1466172

Molecule Features

CHEMBL1466172 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

Clinical Data

ClinicalTrials.gov METRONIDAZOLE BENZOATE
The Cochrane Collaboration METRONIDAZOLE BENZOATE

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 CHEMBL1466172. 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
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.991
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.991
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.989
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.987
CHEMBL5514 Huntingtin Homo sapiens 0.971
CHEMBL2392 DNA polymerase beta Homo sapiens 0.964
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.945
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.939
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.922
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.707
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.563
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.531
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.522
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.378
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.336
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.284



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.979
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.947
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.946
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.935
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.903
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.866
CHEMBL4143 Calpain 2 Sus scrofa 0.840
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.772
CHEMBL5514 Huntingtin Homo sapiens 0.732
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.677
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.535
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.510
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.470
CHEMBL1075189 Pyruvate kinase isozymes M1/M2 Homo sapiens 0.384
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.350
CHEMBL2392 DNA polymerase beta Homo sapiens 0.334
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.301
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.300

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
275.3 275.0906 1.96 5 87.26 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.44 2.13 2.13 2 20 0.47

Structural Alerts

There are 5 structural alerts for CHEMBL1466172. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CUUCCLJJOWSASK-UHFFFAOYSA-N
PubChem SID: 17504163

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1466172



ACToR 13182-89-3
ChEBI 50688
ChemicalBook CB9213166
eMolecules 625462
EPA CompTox Dashboard DTXSID60157221
FDA SRS A355C835XC
IBM Patent System 3CAE817693FD1135CAC641E1600CD2E5
Mcule MCULE-6617300191
MolPort MolPort-001-795-206
PubChem 83213
PubChem: Thomson Pharma 14799456
SureChEMBL SCHEMBL366213
ZINC ZINC000000163922

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