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Compound Detail

CHEMBL494006

PENTYL GALLATE
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CCCCCOC(=O)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494006
Name PENTYL GALLATE
Phase Preclinical
Structure Type MOL
InChI Key IIOADSXXVWNOSC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
2.15
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H16O5
MW 240.25
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.59

Activity Summary

EC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.85 4.85 14000.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 14000.0 nM 4.85 Antiviral activity against HIV1 3B infected in human CEM cells assessed as reduc... 25617695
Hepatitis C virus EC50 = 14000.0 nM 4.85 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
25617695 10.1016/j.ejmech.2015.01.033 NON-PROTEIN TARGET 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 Epidermophyton floccosum 1
19232493 10.1016/j.bmcl.2009.01.061 Trichophyton mentagrophytes 1

Data from ChEMBL 36 via Core Engine