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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL459008
CHEMBL459008
Compound Name BUTYLPARABEN
ChEMBL Synonyms BUTYL PARAHYDROXYBENZOATE | BUTYLPARABEN | BUTYL P-HYDROXYBENZOATE
Max Phase 0
Trade Names
Molecular Formula C11H14O3

Additional synonyms for CHEMBL459008 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCOC(=O)c1ccc(O)cc1
Standard InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,1 ...
Download InChI
Standard InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL459008

Molecule Features

CHEMBL459008 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov BUTYLPARABEN
The Cochrane Collaboration BUTYLPARABEN

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 CHEMBL459008. 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
CHEMBL299 Protein kinase C alpha Homo sapiens 1.000
CHEMBL242 Estrogen receptor beta Homo sapiens 0.996
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.994
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.905
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.880
CHEMBL3318 Tyrosinase Agaricus bisporus 0.459
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.419
CHEMBL3616 Protein kinase C eta Homo sapiens 0.382
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.356
CHEMBL216 Muscarinic acetylcholine receptor M1 Homo sapiens 0.338
CHEMBL312 Arachidonate 5-lipoxygenase Rattus norvegicus 0.213



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL299 Protein kinase C alpha Homo sapiens 0.999
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.998
CHEMBL242 Estrogen receptor beta Homo sapiens 0.997
CHEMBL3318 Tyrosinase Agaricus bisporus 0.943
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.911
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.890
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.697
CHEMBL3582 Protein kinase C epsilon Homo sapiens 0.388
CHEMBL3559 Steryl-sulfatase Homo sapiens 0.313
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.260
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.246
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.219

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
194.2 194.0943 2.77 5 46.53 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.22 - 3.41 3.35 1 14 0.58

Structural Alerts

There are 3 structural alerts for CHEMBL459008. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QFOHBWFCKVYLES-UHFFFAOYSA-N
PubChem SID: 104171292 SID: 11112246 SID: 144203944 SID: 144208983 SID: 144210650 SID: 170465688 SID: 17390002 SID: 22405509 SID: 26752916
Wikipedia Butylparaben

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL459008



ACToR 94-26-8 8068-49-3
BindingDB 23448
Brenda 198506 54720 9994
ChEBI 88542
eMolecules 519686
EPA CompTox Dashboard DTXSID3020209
FDA SRS 3QPI1U3FV8
Human Metabolome Database HMDB0032575
IBM Patent System 38684347F993A7DAE8977DFA9D96235E
LINCS LSM-2161
Mcule MCULE-3352613586
MolPort MolPort-002-461-924
Nikkaji J2.842H
NMRShiftDB 20097173
PDBe 27K
PubChem 7184
PubChem: Thomson Pharma 14772986
SureChEMBL SCHEMBL3647
ZINC ZINC000001586769

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