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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1525
CHEMBL1525
Compound Name PERMETHRIN
ChEMBL Synonyms Nix | PERMETHRIN | ELIMITE
Max Phase 4 (Approved)
Trade Names Nix | ELIMITE | Permethrin
Molecular Formula C21H20Cl2O3

Additional synonyms for CHEMBL1525 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2
Standard InChI InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-1 ...
Download InChI
Standard InChI Key RLLPVAHGXHCWKJ-UHFFFAOYSA-N

Sources

  • British National Formulary
  • Orange Book
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names
  • WHO Anatomical Therapeutic Chemical Classification

Alternate Forms of Compound in ChEMBL


CHEMBL1525

Molecule Features

CHEMBL1525 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Racemic Mixture Prodrug:N Oral:N Parenteral:N Topical:Y Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Voltage-sensitive sodium channel blocker Voltage-sensitive sodium channel DailyMed

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
MALARIAD008288EFO:0001068MALARIA3ClinicalTrials

Clinical Data

ClinicalTrials.gov PERMETHRIN
The Cochrane Collaboration PERMETHRIN

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 CHEMBL1525. 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.


10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5440 Dehydrosqualene synthase Staphylococcus aureus 0.918

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
391.3 390.0789 5.44 7 35.53 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 1 3 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.64 7.64 2 26 0.59

Structural Alerts

There are 3 structural alerts for CHEMBL1525. To view alerts please click here.

Compound Cross References

ATC P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AC - Pyrethrines, incl. synthetic compounds
P03AC54 - permethrin, combinations

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AC - Pyrethrines, incl. synthetic compounds
P03AC04 - permethrin

IRAC A - NERVE ACTION
A3 - SODIUM CHANNEL MODULATORS
A33A - PYRETHROIDS, PYRETHRINS
A33A33 - PERMETHRIN
ChemSpider ChemSpider:RLLPVAHGXHCWKJ-UHFFFAOYSA-N
DailyMed permethrin
PubChem SID: 144205180 SID: 144208784 SID: 144211008 SID: 26754481 SID: 26754482 SID: 26754483 SID: 26754484 SID: 29215320 SID: 57260102
Wikipedia Permethrin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1525



ACToR 52645-53-1
Brenda 13985 117507 11592
ChEBI 34911
DrugBank DB04930
DrugCentral 4152
eMolecules 508544
EPA CompTox Dashboard DTXSID8022292
Human Metabolome Database HMDB0015604
IBM Patent System 962A191338A8A857C452A5B78BD78C6C
Mcule MCULE-1256227237
MolPort MolPort-003-933-021
Nikkaji J10.127C
PharmGKB PA164743137
PubChem 40326
PubChem: Thomson Pharma 14854178
SureChEMBL SCHEMBL26543

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