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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2105498
CHEMBL2105498
Compound Name CYHALOTHRIN
ChEMBL Synonyms CYHALOTHRIN | PP 563
Max Phase 0
Trade Names
Molecular Formula C23H19ClF3NO3

Additional synonyms for CHEMBL2105498 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C(\C=C(/Cl)\C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
Standard InChI InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22 ...
Download InChI
Standard InChI Key ZXQYGBMAQZUVMI-UNOMPAQXSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL2105498

Molecule Features

CHEMBL2105498 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 CYHALOTHRIN
The Cochrane Collaboration CYHALOTHRIN

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 CHEMBL2105498. 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
CHEMBL2578 Scytalone dehydratase Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae) 0.877
CHEMBL268 Cathepsin K Homo sapiens 0.430

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2578 Scytalone dehydratase Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae) 0.846
CHEMBL268 Cathepsin K Homo sapiens 0.729

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
449.9 449.1006 5.79 8 59.31 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6 6 2 31 0.48

Structural Alerts

There are 4 structural alerts for CHEMBL2105498. To view alerts please click here.

Compound Cross References

IRAC A - NERVE ACTION
A3 - SODIUM CHANNEL MODULATORS
A33A - PYRETHROIDS, PYRETHRINS
A33A12 - CYHALOTHRIN
ChemSpider ChemSpider:ZXQYGBMAQZUVMI-UNOMPAQXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2105498



ChEBI 4035
eMolecules 25689087
KEGG Ligand C10983
MolPort MolPort-039-337-134
Nikkaji J2.667.335F J18.747J
PubChem 5281873
SureChEMBL SCHEMBL23923

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