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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL110
CHEMBL110
Compound Name BENZNIDAZOLE
ChEMBL Synonyms Benznidazole
Max Phase 0
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

Molecule Features

CHEMBL110 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

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL110

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 0.985
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.956
CHEMBL5514 Huntingtin Homo sapiens 0.926
CHEMBL204 Thrombin Homo sapiens 0.907
CHEMBL2392 DNA polymerase beta Homo sapiens 0.889
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.851
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.752
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.447
CHEMBL4096 Cellular tumor antigen p53 Homo sapiens 0.439
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.430
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.356
CHEMBL1947 Thyroid hormone receptor beta-1 Homo sapiens 0.302
CHEMBL4040 MAP kinase ERK2 Homo sapiens 0.293
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.217



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.932
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.823
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.651
CHEMBL2392 DNA polymerase beta Homo sapiens 0.646
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.632
CHEMBL204 Thrombin Homo sapiens 0.624
CHEMBL5514 Huntingtin Homo sapiens 0.584
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.334
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.298
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.233

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
260.3 260.0909 1 5 92.74 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 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

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
BindinDB 50089916
eMolecules 506574
FDA SRS YC42NRJ1ZD
IBM Patent System 8244633A78EEB9E082510C6054FD05B5
IBM Patents WO2010024870A1 US20100190848 EP1933829A2 WO2006003481A2 US20080254040 EP1894920A1 EP1890691A2 EP1954244A1 US5446070 EP1194120A1 EP1165048A1 US20070224224 US20080226649 EP1933829B1 EP1848433A2 US20100226943 US20080004271 WO2010059418A1 US20050187600 EP1450821A1 EP1948180A1 EP1551221A2 WO2009030996A1 US7652071 EP1395264A2 WO2003091276A2 US20090142297 US20100273762 WO2010053732A1 US20040053208 US20050187140 EP2076260A1 US7569553 US20080063607 US20070104778 US20080299199 US20100092536 US6664239 US20080275035 US6383471 US20050196421 WO2010080580A2 WO2004016805A2 US7425562 US20050152946 US20090155307 WO2006091915A2 EP1221955B9 US20100159001 WO2010050913A1 US20090298882 US20040167204 WO2009055005A2 WO2009047610A1 EP1569642B1 US20050008690 US20060110428 US5646114 US20050182467 EP1158959A1 US20030171348 WO2007002823A2 WO2006078282A2 US20040141922 EP1728863A2 US20100183639 US20060275329 US20050059619 US4978332 US20050186245 US20080058579 EP1337510A2 US20050181007 EP1883452A2 EP1350262B8 US20030232074 US20060229271 US20090082375 EP1962862A2 EP2179039A2 US20090220604 US20080118945 WO2006083260A2 US7615539 US20100233254 US20080242694 US20030236236 EP1701952A1 WO1998006435A2 US20090137519 US20020102215 US20030223959 EP2258349A2 WO2009155535A2 WO2007075872A2 WO2008134432A1 US6267985 WO2002057270A1 US20060205787 US20090214652
Mcule MCULE-5592629788
PubChem 31593
PubChem: Drugs of the Future 12015424
PubChem: Thomson Pharma 15094987
SureChEMBL SCHEMBL45081
ZINC ZINC00056949

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