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Compound Detail

CHEMBL273804

HEXYL GALLATE
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CCCCCCOC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273804
Name HEXYL GALLATE
Phase Preclinical
Structure Type MOL
InChI Key DQHJNOHLEKVUHU-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.54
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18O5
MW 254.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.62

Activity Summary

EC50 3 meas. best 5.27
IC50 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.36 5.36 4400.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 5.27 5.27 5400.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 5.18 5.18 6600.0 1
Hepatitis C virus
CHEMBL379
 EC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 4400.0 nM 5.36 Antiproliferative activity against human HL60 cells after 3 days 18693020
Human immunodeficiency virus 1 EC50 = 5400.0 nM 5.27 Antiviral activity against HIV1 3B infected in human CEM cells assessed as reduc... 25617695
Human immunodeficiency virus 2 EC50 = 6600.0 nM 5.18 Antiviral activity against HIV2 ROD infected in human CEM cells assessed as redu... 25617695
Hepatitis C virus EC50 = 9000.0 nM 5.05 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
12083872 10.1021/jf020088v Saccharomyces cerevisiae 2
11755333 10.1016/s0960-894x(01)00663-1 Staphylococcus aureus 2
19232493 10.1016/j.bmcl.2009.01.061 Aspergillus fumigatus 1
32731188 10.1016/j.ejmech.2020.112609 Plasmodium falciparum 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
- 10.1584/jpestics.G10-54 Coptotermes formosanus 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 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 Trichophyton rubrum 1
19232493 10.1016/j.bmcl.2009.01.061 Epidermophyton floccosum 1
19232493 10.1016/j.bmcl.2009.01.061 Nannizzia gypsea 1

Data from ChEMBL 36 via Core Engine