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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL194014
CHEMBL194014
Compound Name PROPYLPARABEN
ChEMBL Synonyms PROPYLPARABEN SODIUM | E216 | PROPYL PARAHYDROXYBENZOATE | PROPYLPARABEN
Max Phase 0
Trade Names
Molecular Formula C10H12O3

Additional synonyms for CHEMBL194014 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOC(=O)c1ccc(O)cc1
Standard InChI InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H, ...
Download InChI
Standard InChI Key QELSKZZBTMNZEB-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL194014

Molecule Features

CHEMBL194014 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 PROPYLPARABEN
The Cochrane Collaboration PROPYLPARABEN

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 CHEMBL194014. 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 0.998
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.993
CHEMBL242 Estrogen receptor beta Homo sapiens 0.990
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.990
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.984
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.459
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.422
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.401
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.324
CHEMBL3318 Tyrosinase Agaricus bisporus 0.320
CHEMBL3616 Protein kinase C eta Homo sapiens 0.290
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.256
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.256
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.206



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL299 Protein kinase C alpha Homo sapiens 0.995
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.994
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.990
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.989
CHEMBL242 Estrogen receptor beta Homo sapiens 0.987
CHEMBL3318 Tyrosinase Agaricus bisporus 0.954
CHEMBL2693 Cystinyl aminopeptidase Homo sapiens 0.718
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.611
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.535
CHEMBL3582 Protein kinase C epsilon Homo sapiens 0.369
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.359
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.300
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.238
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.233
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.219
CHEMBL1293277 Niemann-Pick C1 protein Homo sapiens 0.214

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
180.2 180.0786 2.32 4 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
8.23 - 2.9 2.84 1 13 0.72

Structural Alerts

There are 1 structural alerts for CHEMBL194014. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QELSKZZBTMNZEB-UHFFFAOYSA-N
PubChem SID: 124890245 SID: 144204599 SID: 144213973 SID: 17388756 SID: 17389533 SID: 26752854 SID: 56436659
Wikipedia Propylparaben

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL194014



ACToR 94-13-3 59593-07-6
BindingDB 70190
Brenda 54719 198914 62702
ChEBI 32063
DrugCentral 2307
eMolecules 519823
EPA CompTox Dashboard DTXSID4022527
FDA SRS Z8IX2SC1OH
Human Metabolome Database HMDB0032574
IBM Patent System 57E911BDE42056AC9D81C0785B8512D3
Mcule MCULE-6661199693
MolPort MolPort-003-710-105
Nikkaji J3.943H
NMRShiftDB 20044839
PDBe 36M
PubChem 7175
PubChem: Thomson Pharma 14772737
SureChEMBL SCHEMBL977
ZINC ZINC000001586788

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