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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1788401
CHEMBL1788401
Compound Name CYCLOBENDAZOLE
ChEMBL Synonyms CICLOBENDAZOLE | R 17,147 | CYCLOBENDAZOLE
Max Phase 0
Trade Names
Molecular Formula C13H13N3O3

Additional synonyms for CHEMBL1788401 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)C3CC3
Standard InChI InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-1 ...
Download InChI
Standard InChI Key OXLKOMYHDYVIDM-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1788401

Molecule Features

CHEMBL1788401 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 CYCLOBENDAZOLE
The Cochrane Collaboration CYCLOBENDAZOLE

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 CHEMBL1788401. 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
CHEMBL1906 Serine/threonine-protein kinase RAF Homo sapiens 1.000
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 1.000
CHEMBL6164 Tankyrase-1 Homo sapiens 0.842
CHEMBL6154 Tankyrase-2 Homo sapiens 0.652
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.336

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1906 Serine/threonine-protein kinase RAF Homo sapiens 1.000
CHEMBL5145 Serine/threonine-protein kinase B-raf Homo sapiens 1.000
CHEMBL3658 Tubulin alpha chain Sus scrofa 0.672
CHEMBL6164 Tankyrase-1 Homo sapiens 0.445
CHEMBL279 Vascular endothelial growth factor receptor 2 Homo sapiens 0.392
CHEMBL6154 Tankyrase-2 Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
259.3 259.0957 2.33 3 84.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.5 4.64 1.41 1.4 2 19 0.83

Structural Alerts

There are 2 structural alerts for CHEMBL1788401. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02C - ANTINEMATODAL AGENTS
P02CA - Benzimidazole derivatives
P02CA04 - ciclobendazole

ChemSpider ChemSpider:OXLKOMYHDYVIDM-UHFFFAOYSA-N
PubChem SID: 121283140 SID: 170466492

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1788401



ACToR 31431-43-3
BindingDB 97356
ChEBI 135067
DrugCentral 3120
eMolecules 30513385
EPA CompTox Dashboard DTXSID9057713
FDA SRS JF3KQ40J31
IBM Patent System 1784F91634D0D926C073AA9006BA9C87
Nikkaji J20.274F
PubChem 35803
PubChem: Drugs of the Future 22395350
PubChem: Thomson Pharma 15343250
SureChEMBL SCHEMBL159525
ZINC ZINC000005387001

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