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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1322884
CHEMBL1322884
Compound Name PHENOTHRIN
ChEMBL Synonyms Sumithrin | S-2539F | PHENOTHRIN
Max Phase 4 (Approved)
Trade Names
Molecular Formula C23H26O3

Additional synonyms for CHEMBL1322884 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C
Standard InChI InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-17- ...
Download InChI
Standard InChI Key SBNFWQZLDJGRLK-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1322884

Molecule Features

CHEMBL1322884 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:N Black Box:N Availability Type:Unknown

Clinical Data

ClinicalTrials.gov PHENOTHRIN
The Cochrane Collaboration PHENOTHRIN

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 CHEMBL1322884. 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
CHEMBL3338 Squalene synthetase Homo sapiens 0.716
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.336
CHEMBL1902 FK506-binding protein 1A Homo sapiens 0.329

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5440 Dehydrosqualene synthase Staphylococcus aureus 0.993
CHEMBL3338 Squalene synthetase Homo sapiens 0.721

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
350.5 350.1882 5.55 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
- - 7.68 7.68 2 26 0.49

Structural Alerts

There are 3 structural alerts for CHEMBL1322884. 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
P03AC53 - phenothrin, combinations

P - ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
P03 - ECTOPARASITICIDES, INCL. SCABICIDES, INSECTICIDES AND REPELLENTS
P03A - ECTOPARASITICIDES, INCL. SCABICIDES
P03AC - Pyrethrines, incl. synthetic compounds
P03AC03 - phenothrin

ChemSpider ChemSpider:SBNFWQZLDJGRLK-UHFFFAOYSA-N
PubChem SID: 144204849 SID: 144211887 SID: 170465585 SID: 26747802
Wikipedia Phenothrin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1322884



ACToR 26002-80-2
ChEBI 34916
DrugCentral 4686
eMolecules 500978
EPA CompTox Dashboard DTXSID7032688
IBM Patent System 0B7A51077F6E011D99CA65FF55A8738D
KEGG Ligand C14387
LINCS LSM-4363
MolPort MolPort-003-930-931
Nikkaji J10.128A
PubChem 4767
PubChem: Thomson Pharma 14900844
SureChEMBL SCHEMBL74649

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