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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL110
CHEMBL110
Compound Name BENZNIDAZOLE
ChEMBL Synonyms BENZNIDAZOLE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C12H12N4O3

Additional synonyms for CHEMBL110 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1nccn1CC(=O)NCc2ccccc2
Standard InChI InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13- ...
Download InChI
Standard InChI Key CULUWZNBISUWAS-UHFFFAOYSA-N

Sources

  • British National Formulary
  • MMV Pathogen Box
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL110

Molecule Features

CHEMBL110 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Y Parenteral:N Topical:N Black Box:N Availability Type:Prescription-only

Mechanism of Action

Mechanism of Action ChEMBL Target References
Unknown Not Available FDA PubMed PubMed PubMed PubMed PubMed PubMed PubMed PubMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
Chagas DiseaseD0143554FDA

Clinical Data

ClinicalTrials.gov BENZNIDAZOLE
The Cochrane Collaboration BENZNIDAZOLE

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 CHEMBL110. 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
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.998
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.995
CHEMBL5514 Huntingtin Homo sapiens 0.992
CHEMBL204 Thrombin Homo sapiens 0.985
CHEMBL2392 DNA polymerase beta Homo sapiens 0.985
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.975
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.965
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.962
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.918
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.897
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.876
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.843
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.794
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.749
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.439
CHEMBL3563 Cruzipain Trypanosoma cruzi 0.262
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.249
CHEMBL2366505 Integrase Human immunodeficiency virus 1 0.246
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.220
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.218



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.989
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.983
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.968
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.926
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.917
CHEMBL2392 DNA polymerase beta Homo sapiens 0.914
CHEMBL5514 Huntingtin Homo sapiens 0.894
CHEMBL204 Thrombin Homo sapiens 0.886
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.777
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.771
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.709
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.544
CHEMBL1849 Enoyl-[acyl-carrier-protein] reductase Mycobacterium tuberculosis 0.541
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.437
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.379
CHEMBL4143 Calpain 2 Sus scrofa 0.319

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
260.3 260.0909 1.11 5 90.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .45 .91 .91 2 19 0.64

Structural Alerts

There are 4 structural alerts for CHEMBL110. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P01 - ANTIPROTOZOALS
P01C - AGENTS AGAINST LEISHMANIASIS AND TRYPANOSOMIASIS
P01CA - Nitroimidazole derivatives
P01CA02 - benznidazole

ChemSpider ChemSpider:CULUWZNBISUWAS-UHFFFAOYSA-N
PubChem SID: 124360168 SID: 170466539 SID: 56320744
Wikipedia Benznidazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL110



ACToR 22994-85-0
BindingDB 50089916
Brenda 201834 208165 14356 208164
ChEBI 133833
DrugBank DB11989
DrugCentral 322
eMolecules 506574
EPA CompTox Dashboard DTXSID9046570
FDA SRS YC42NRJ1ZD
IBM Patent System 8244633A78EEB9E082510C6054FD05B5
Mcule MCULE-5592629788
MolPort MolPort-003-932-449
PubChem 31593
PubChem: Drugs of the Future 12015424
PubChem: Thomson Pharma 15094987
SureChEMBL SCHEMBL45081
ZINC ZINC000000056949

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