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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1334860
CHEMBL1334860
Compound Name DILOXANIDE FUROATE
ChEMBL Synonyms DILOXANIDE FUROATE | ENTAMIZOLE | FURAMIDE
Max Phase 4 (Approved)
Trade Names FURAMIDE | ENTAMIZOLE
Molecular Formula C14H11Cl2NO4

Additional synonyms for CHEMBL1334860 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2occc2)cc1
Standard InChI InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21 ...
Download InChI
Standard InChI Key BDYYDXJSHYEDGB-UHFFFAOYSA-N

Sources

  • British National Formulary
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1334860

Molecule Features

CHEMBL1334860 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:N Parenteral:N Topical:N Black Box:N Availability Type:Unknown

Mechanism of Action

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

Clinical Data

ClinicalTrials.gov DILOXANIDE FUROATE
The Cochrane Collaboration DILOXANIDE FUROATE

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 CHEMBL1334860. 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 0.943
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.926
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.907
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.862
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.845
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.731
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.666
CHEMBL5567 Luciferin 4-monooxygenase Photinus pyralis 0.650
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.647
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.625
CHEMBL5514 Huntingtin Homo sapiens 0.616
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.417
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.378
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.358
CHEMBL2392 DNA polymerase beta Homo sapiens 0.340
CHEMBL1075322 G-protein coupled receptor 55 Homo sapiens 0.333
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.302
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.282
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.276
CHEMBL1951 Monoamine oxidase A Homo sapiens 0.244



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.944
CHEMBL5162 Neuropeptide S receptor Homo sapiens 0.920
CHEMBL1963 Thyroid stimulating hormone receptor Homo sapiens 0.911
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.890
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.786
CHEMBL3397 Cytochrome P450 2C9 Homo sapiens 0.780
CHEMBL4159 Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Homo sapiens 0.774
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.757
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.743
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.701
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.664
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.649
CHEMBL5514 Huntingtin Homo sapiens 0.567
CHEMBL4372 Anthrax lethal factor Bacillus anthracis 0.545
CHEMBL2392 DNA polymerase beta Homo sapiens 0.522
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.492
CHEMBL3356 Cytochrome P450 1A2 Homo sapiens 0.463
CHEMBL1293226 Lysine-specific demethylase 4D-like Homo sapiens 0.363
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.338
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.304

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
328.2 327.0065 3.27 4 59.75 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.14 2.14 2 21 0.49

Structural Alerts

There are 11 structural alerts for CHEMBL1334860. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BDYYDXJSHYEDGB-UHFFFAOYSA-N
PubChem SID: 11112544 SID: 144207041 SID: 170466783 SID: 56422440 SID: 855852
Wikipedia Diloxanide_furoate

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1334860



ACToR 3736-81-0
BindingDB 70295
ChEBI 4601
DrugCentral 896
eMolecules 537539
EPA CompTox Dashboard DTXSID8048999
FDA SRS YP4N72IW34
Human Metabolome Database HMDB0015684
IBM Patent System 7D69D56A83C63DF310CA076B03119436
KEGG Ligand C07637
LINCS LSM-2223
MolPort MolPort-003-666-708
Nikkaji J13.314K
PubChem 19529
PubChem: Thomson Pharma 14975964
SureChEMBL SCHEMBL23381
ZINC ZINC000000001300

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