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Compound Detail

CHEMBL453196

ETHYLGALLATE
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CCOC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453196
Name ETHYLGALLATE
Phase Preclinical
Structure Type MOL
InChI Key VFPFQHQNJCMNBZ-UHFFFAOYSA-N

Known Names

E313
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

198.2
MW (Da)
0.98
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H10O5
MW 198.17
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.50

Activity Summary

IC50 7 meas. best 9.0
EC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pichia kudriavzevii
CHEMBL612841
 IC50 9.0 9.0 1.0 1
Nakaseomyces glabratus
CHEMBL612647
 IC50 8.6 8.6 2.5 1
Squalene monooxygenase
CHEMBL4241
 IC50 5.38 5.38 4200.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.72 4.72 19000.0 1
HL-60
CHEMBL383
 IC50 4.38 4.38 42000.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 62500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pichia kudriavzevii IC50 = 1.0 nM 9.0 Antifungal activity against Candida krusei ATCC 6258 assessed as inhibition of m... 31244146
Nakaseomyces glabratus IC50 = 2.5 nM 8.6 Antifungal activity against Candida glabrata ATCC 90030 assessed as inhibition o... 31244146
Squalene monooxygenase IC50 = 4200.0 nM 5.38 Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... 11520216
Hepatitis C virus EC50 = 19000.0 nM 4.72 Antiviral activity against HCV genotype 1b I389luc-ubi-neo/NS3-3'/5.1 replicons ... 25617695
HL-60 IC50 = 42000.0 nM 4.38 Antiproliferative activity against human HL60 cells after 3 days 18693020
MCF7 IC50 = 62500.0 nM 4.2 Cytotoxicity against human ER-positive MCF7 cells assessed as decrease in cell p... 33711444

Literature References

PubMed DOI Target Context # Activities
33711444 10.1016/j.bmcl.2021.127919 MCF7 7
31244146 10.1021/acs.jnatprod.8b01025 Nakaseomyces glabratus 4
31244146 10.1021/acs.jnatprod.8b01025 Pichia kudriavzevii 3
33711444 10.1016/j.bmcl.2021.127919 Estrogen receptor 3
26629858 10.1016/j.ejmech.2015.11.024 ADMET 2
25617695 10.1016/j.ejmech.2015.01.033 Hepatitis C virus 2
29631958 10.1016/j.bmcl.2018.03.079 Erythrocyte 2
34329818 10.1016/j.bmc.2021.116329 SARS-CoV-2 2
32639158 10.1021/acs.jnatprod.0c00395 Cryptococcus neoformans 2
- 10.1584/jpestics.G10-84 Ralstonia solanacearum 2
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus fumigatus 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 2 1
25074815 10.1016/j.bmcl.2014.07.022 No relevant target 1
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus niger 1
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus flavus 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 Trichophyton mentagrophytes 1
19232493 10.1016/j.bmcl.2009.01.061 Trichophyton rubrum 1
19232493 10.1016/j.bmcl.2009.01.061 Nannizzia gypsea 1

Data from ChEMBL 36 via Core Engine