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Compound Detail

CHEMBL494005

BUTYL GALLATE
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CCCCOC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494005
Name BUTYL GALLATE
Phase Preclinical
Structure Type MOL
InChI Key XOPOEBVTQYAOSV-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

226.2
MW (Da)
1.76
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H14O5
MW 226.23
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.53

Activity Summary

EC50 1 meas. best 4.89
IC50 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 5.05 5.05 8970.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 8970.0 nM 5.05 Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive bindin... 29348811
Hepatitis C virus EC50 = 13000.0 nM 4.89 Antiviral activity against HCV genotype 1b I389luc-ubi-neo/NS3-3'/5.1 replicons ... 25617695

Literature References

PubMed DOI Target Context # Activities
25617695 10.1016/j.ejmech.2015.01.033 Hepatitis C virus 2
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus niger 1
29348811 10.1021/acsmedchemlett.7b00431 MCF7 1
25617695 10.1016/j.ejmech.2015.01.033 Respiratory syncytial virus 1
25617695 10.1016/j.ejmech.2015.01.033 Coxsackievirus B4 1
25617695 10.1016/j.ejmech.2015.01.033 Vesicular stomatitis virus 1
25617695 10.1016/j.ejmech.2015.01.033 Vaccinia virus 1
25617695 10.1016/j.ejmech.2015.01.033 ADMET 1
25617695 10.1016/j.ejmech.2015.01.033 CCRF-CEM 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 2 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 1 1
19232493 10.1016/j.bmcl.2009.01.061 Nannizzia gypsea 1
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus flavus 1
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus fumigatus 1
19232493 10.1016/j.bmcl.2009.01.061 Cryptococcus neoformans 1
19232493 10.1016/j.bmcl.2009.01.061 Saccharomyces cerevisiae 1
19232493 10.1016/j.bmcl.2009.01.061 Candida tropicalis 1
19232493 10.1016/j.bmcl.2009.01.061 Candida albicans 1
19232493 10.1016/j.bmcl.2009.01.061 Trichophyton mentagrophytes 1
19232493 10.1016/j.bmcl.2009.01.061 Epidermophyton floccosum 1

Data from ChEMBL 36 via Core Engine