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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1201131
CHEMBL1201131
Compound Name PIPERONYL BUTOXIDE
ChEMBL Synonyms PIPERONYL BUTOXIDE
Max Phase 4 (Approved)
Trade Names
Molecular Formula C19H30O5

Additional synonyms for CHEMBL1201131 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOCCOCCOCc1cc2OCOc2cc1CCC
Standard InChI InChI=1S/C19H30O5/c1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18 ...
Download InChI
Standard InChI Key FIPWRIJSWJWJAI-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL1201131

Molecule Features

CHEMBL1201131 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:Y Black Box:N Availability Type:Over-The-Counter

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cytochrome P450 inhibitor Cytochrome P450 PubMed

Clinical Data

ClinicalTrials.gov PIPERONYL BUTOXIDE
The Cochrane Collaboration PIPERONYL BUTOXIDE

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 CHEMBL1201131. 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
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 1.000
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 0.999
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 0.986
CHEMBL3761 Beta-glucosidase Homo sapiens 0.975
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.821
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.802
CHEMBL4631 Endothelin receptor ET-B Rattus norvegicus 0.640
CHEMBL1075280 Dual specificity protein kinase CLK1 Mus musculus 0.617
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.256
CHEMBL4376 Dual-specificity tyrosine-phosphorylation regulated kinase 2 Homo sapiens 0.220



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3949 Endothelin receptor ET-B Sus scrofa 1.000
CHEMBL4566 Endothelin receptor ET-A Rattus norvegicus 1.000
CHEMBL252 Endothelin receptor ET-A Homo sapiens 0.998
CHEMBL1785 Endothelin receptor ET-B Homo sapiens 0.978
CHEMBL3761 Beta-glucosidase Homo sapiens 0.917
CHEMBL1075282 Dual specificity protein kinase CLK3 Mus musculus 0.649
CHEMBL1827 Phosphodiesterase 5A Homo sapiens 0.611
CHEMBL215 Arachidonate 5-lipoxygenase Homo sapiens 0.565
CHEMBL4631 Endothelin receptor ET-B Rattus norvegicus 0.466
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.449
CHEMBL3394 Tubulin beta chain Bos taurus 0.268
CHEMBL245 Muscarinic acetylcholine receptor M3 Homo sapiens 0.264

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
338.4 338.2093 3.87 13 46.15 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.75 4.75 1 24 0.51

Structural Alerts

There are 4 structural alerts for CHEMBL1201131. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FIPWRIJSWJWJAI-UHFFFAOYSA-N
PubChem SID: 144204585 SID: 144214047 SID: 170464741 SID: 17389754
Wikipedia Piperonyl_butoxide

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1201131



ACToR 63993-73-7 12750-92-4 51-03-6
BindingDB 181115
Brenda 44715 35797
ChEBI 32687
DrugBank DB09350
DrugCentral 4276
eMolecules 494829
EPA CompTox Dashboard DTXSID1021166
FDA SRS LWK91TU9AH
IBM Patent System C94892C05DF4327A58B0B9A46EBBBBB6
KEGG Ligand C18880
Mcule MCULE-7766634514
MolPort MolPort-003-849-944
Nikkaji J25.378B
PubChem 5794
PubChem: Thomson Pharma 14851379
SureChEMBL SCHEMBL5490
ZINC ZINC000003875342

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