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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 E216 | Propylparaben Sodium | 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

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

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


CHEMBL194014

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
CHEMBL242 Estrogen receptor beta Homo sapiens 0.962
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.941
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.742
CHEMBL3045 Protein kinase C beta Homo sapiens 0.654
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.607
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.372
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.339
CHEMBL2903 Arachidonate 15-lipoxygenase Homo sapiens 0.329
CHEMBL2938 Protein kinase C gamma Homo sapiens 0.304
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.298
CHEMBL3616 Protein kinase C eta Homo sapiens 0.240
CHEMBL211 Muscarinic acetylcholine receptor M2 Homo sapiens 0.233



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL299 Protein kinase C alpha Homo sapiens 0.996
CHEMBL242 Estrogen receptor beta Homo sapiens 0.971
CHEMBL206 Estrogen receptor alpha Homo sapiens 0.952
CHEMBL3510 Carbonic anhydrase XIV Homo sapiens 0.951
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.894
CHEMBL3045 Protein kinase C beta Homo sapiens 0.673
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.448
CHEMBL3318 Tyrosinase Agaricus bisporus 0.380
CHEMBL3582 Protein kinase C epsilon Homo sapiens 0.331
CHEMBL3251 Nuclear factor NF-kappa-B p105 subunit Homo sapiens 0.265
CHEMBL2608 Lysosomal alpha-glucosidase Homo sapiens 0.229

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

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
BindinDB 70190
ChEBI 32063
eMolecules 519823
FDA SRS Z8IX2SC1OH
Human Metabolome Database HMDB32574
IBM Patent System 57E911BDE42056AC9D81C0785B8512D3
IBM Patents US20050171010 EP2021004A2 US20040180032 US4093745 WO2008076709A2 WO1995033437A1 EP0963998A1 WO2009051796A2 US7326697 WO2007035474A2 US4888327 US6696436 WO2000032816A1 US20060194768 WO2010002877A2 US5468766 EP2017356A2 US20050239872 EP0357079A2 US7842810 EP0686035B1 EP1562612A1 US20070167471 US7078022 EP1362857A1 WO2009035575A1 US20090163534 US20080021056 US6284761 WO2007035309A1 US20060084810 US20040033270 US5595730 WO2009133455A2 US20050014939 US20060094783 EP0501552A1 WO2004007592A1 US6147047 EP0596326B1 WO2003086345A1 WO2010015487A2 EP1967173A1 US4898728 US20100234299 US20050154004 US20010044538 US20090136433 US20100216751 WO2001074811A2 EP0530537B1 WO2006063111A2 US5756719 US20020156245 US20090069368 US5057525 US20070275084 US5472950 US20020155075 EP1313466A1 WO2010147226A1 WO2008107363A1 EP2177230A1 WO2007003599A2 EP2100607A1 US6995184 US6723833 US20090253807 US7238698 EP1923388A1 US7524957 EP1991219A2 EP1534670A1 US4654340 EP1786893A2 US20070205155 WO2001074840A2 EP0265858A1 US7629363 US7473690 US20060063669 EP1851217B1 US6908966 WO1997026257A1 US7671070 WO2003015739A1 US20060009483 US20040186096 US20060178414 US6916830 WO2000050583A1 EP1135370A2 US7122673 US20080070990 US20090286032 US20020045626 US20050130963 WO2005121298A1 WO2005085206A1 US6352080
Mcule MCULE-6661199693
MolPort MolPort-003-710-105
Nikkaji J3.943H
NMRShiftDB 20044839
PDBe 36M
PubChem 7175
PubChem: Thomson Pharma 14772737
SureChEMBL SCHEMBL977
ZINC ZINC01586788

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