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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1364906
CHEMBL1364906
Compound Name LUFENURON
ChEMBL Synonyms LUFENURON
Max Phase 0
Trade Names
Molecular Formula C17H8Cl2F8N2O3

Additional synonyms for CHEMBL1364906 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
Standard InChI InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,2 ...
Download InChI
Standard InChI Key PWPJGUXAGUPAHP-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1364906

Molecule Features

CHEMBL1364906 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov LUFENURON
The Cochrane Collaboration LUFENURON

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 CHEMBL1364906. 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
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.309

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4822 Beta-secretase 1 Homo sapiens 0.558

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
511.2 509.9784 6.54 6 67.43 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 2 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.49 - 5.91 5.8 2 32 0.43

Structural Alerts

There are 4 structural alerts for CHEMBL1364906. To view alerts please click here.

Compound Cross References

IRAC C - GROWTH REGULATION
C15 - INHIBITORS OF CHITIN BIOSYNTHESIS, TYPE 0
C1515A - BENZOYLUREAS
C1515A7 - LUFENURON
ChemSpider ChemSpider:PWPJGUXAGUPAHP-UHFFFAOYSA-N
PubChem SID: 144205095 SID: 144211224 SID: 170465736 SID: 26749995 SID: 26753780

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1364906



ACToR 103055-07-8
ChEBI 39384
eMolecules 510889
EPA CompTox Dashboard DTXSID5034357
IBM Patent System F98D4F00C340301FBE54D54E31EF3245
KEGG Ligand C18434
LINCS LSM-21613
MolPort MolPort-003-666-645
Nikkaji J481.190I
PubChem 71777
PubChem: Thomson Pharma 14811335
SureChEMBL SCHEMBL27105

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