ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1454946
CHEMBL1454946
Compound Name FLUBENDAZOLE
ChEMBL Synonyms R-17889 | Flubendazole
Max Phase 0
Trade Names
Molecular Formula C16H12FN3O3

Additional synonyms for CHEMBL1454946 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccc(F)cc3
Standard InChI InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12) ...
Download InChI
Standard InChI Key CPEUVMUXAHMANV-UHFFFAOYSA-N

Molecule Features

CHEMBL1454946 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 2 structural alerts for CHEMBL1454946. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL1454946

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 CHEMBL1454946. 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
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 0.985
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.627
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.563
CHEMBL4937 Casein kinase I epsilon Homo sapiens 0.227

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3658 Tubulin alpha chain Sus scrofa 0.994
CHEMBL4128 Tyrosine-protein kinase TIE-2 Homo sapiens 0.981
CHEMBL1781862 Calmodulin-domain protein kinase 1 Toxoplasma gondii 0.314
CHEMBL2527 Serine/threonine-protein kinase Chk2 Homo sapiens 0.275
CHEMBL4937 Casein kinase I epsilon Homo sapiens 0.266

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
313.3 313.0863 3.26 4 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
10.66 4.45 3.08 3.08 3 23 0.72

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P02 - ANTHELMINTICS
P02C - ANTINEMATODAL AGENTS
P02CA - Benzimidazole derivatives
P02CA05 - flubendazole

ChemSpider ChemSpider:CPEUVMUXAHMANV-UHFFFAOYSA-N
PubChem SID: 174007180 SID: 26719867 SID: 49681603

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1454946



ACToR 31430-15-6
ChEBI 77095
DrugBank DB08974
eMolecules 2724654 499473
EPA CompTox Dashboard DTXSID8023058
FDA SRS R8M46911LR
IBM Patent System E7134A5CE6A19E797BE368A8EA8651C4
LINCS LSM-5916
MolPort MolPort-005-933-571 MolPort-003-847-386
NIH Clinical Collection SAM001246685
Nikkaji J20.325D
PubChem 35802
PubChem: Drugs of the Future 12015477
PubChem: Thomson Pharma 15189547
Selleck flubendazole-flutelmium
SureChEMBL SCHEMBL167185
ZINC ZINC03830847

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