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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL37161
CHEMBL37161
Compound Name FENBENDAZOLE
ChEMBL Synonyms FENBENDAZOLE | HOE 881Y | PANACUR
Max Phase 0
Trade Names
Molecular Formula C15H13N3O2S

Additional synonyms for CHEMBL37161 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1
Standard InChI InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12) ...
Download InChI
Standard InChI Key HDDSHPAODJUKPD-UHFFFAOYSA-N

Sources

  • DrugMatrix
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL37161

Molecule Features

CHEMBL37161 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

ClinicalTrials.gov FENBENDAZOLE
The Cochrane Collaboration FENBENDAZOLE

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 CHEMBL37161. 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
CHEMBL1952 Thymidylate synthase Homo sapiens 0.995
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 0.994
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.924
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.902
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.782
CHEMBL1906 Serine/threonine-protein kinase RAF Homo sapiens 0.503
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.399
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.334
CHEMBL4937 Casein kinase I epsilon Homo sapiens 0.228
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 0.213
CHEMBL6137 Thymidylate synthase Escherichia coli 0.209



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3658 Tubulin alpha chain Sus scrofa 0.999
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 0.997
CHEMBL1952 Thymidylate synthase Homo sapiens 0.985
CHEMBL6137 Thymidylate synthase Escherichia coli 0.956
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.806
CHEMBL2185 Serine/threonine-protein kinase Aurora-B Homo sapiens 0.756
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.591
CHEMBL4722 Serine/threonine-protein kinase Aurora-A Homo sapiens 0.569
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.481
CHEMBL3935 Serine/threonine-protein kinase Aurora-C Homo sapiens 0.378
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.358
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.336
CHEMBL2828 Casein kinase I delta Homo sapiens 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
299.4 299.0728 3.77 4 92.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.51 5.25 2.46 2.45 3 21 0.77

Structural Alerts

There are 1 structural alerts for CHEMBL37161. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02C - ANTINEMATODAL AGENTS
P02CA - Benzimidazole derivatives
P02CA06 - fenbendazole

ChemSpider ChemSpider:HDDSHPAODJUKPD-UHFFFAOYSA-N
PubChem SID: 11112769 SID: 124882602 SID: 144204200 SID: 144212145 SID: 170465647 SID: 174006199 SID: 26746977 SID: 855748
Wikipedia Fenbendazole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL37161



ACToR 43210-67-9
BindingDB 31047
Brenda 77382
ChEBI 77092
DrugCentral 4536
eMolecules 31588328 500399
EPA CompTox Dashboard DTXSID0040672
FDA SRS 621BVT9M36
Human Metabolome Database HMDB0029745
IBM Patent System 459C524FBA8BE66D12674C06A5B8F785
LINCS LSM-3134
Mcule MCULE-9731772039
MolPort MolPort-003-666-346 MolPort-001-796-215
Nikkaji J15.833J
PubChem 3334
PubChem: Thomson Pharma 14751684 14825202
Selleck Fenbendazole(Panacur)
SureChEMBL SCHEMBL166352
ZINC ZINC000000402911

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