Compound Detail

CHEMBL65675

GALLIC ACID METHYL ESTER

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COC(=O)c1cc(O)c(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL65675
Name	GALLIC ACID METHYL ESTER
Phase	Preclinical
Structure Type	MOL
InChI Key	FBSFWRHWHYMIOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

184.2

MW (Da)

0.59

ALogP

HBA

HBD

87.0

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 16 meas. best 6.65

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human alphaherpesvirus 2 CHEMBL370	IC50	6.65	6.65	224.0	1
No relevant target CHEMBL2362975	IC50	5.14	5.11	7200.0	2
Radical scavenging activity CHEMBL613712	IC50	5.14	5.0	7200.0	3
Alpha-(1,3)-fucosyltransferase 7 CHEMBL3596077	IC50	5.1	5.1	8000.0	1
Nuclear factor NF-kappa-B complex CHEMBL2094258	IC50	4.99	4.99	10300.0	1
RAW264.7 CHEMBL612557	IC50	4.96	4.745	11100.0	2
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	4.81	4.81	15520.0	1
Plasmodium falciparum CHEMBL364	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human alphaherpesvirus 2	IC50	=	224.0	nM	6.65	Antiviral activity against Herpes simplex viruses type 2 MS infected in Monkey B...	32731188
Radical scavenging activity	IC50	=	7200.0	nM	5.14	DPPH radical scavenging activity in ethanol solution	16713262
No relevant target	IC50	=	7200.0	nM	5.14	Antioxidant activity in ethanol solution by DPPH scavenging assay	32731188
Alpha-(1,3)-fucosyltransferase 7	IC50	=	8000.0	nM	5.1	Inhibition of FucT-7 (unknown origin)	-
Radical scavenging activity	IC50	=	8400.0	nM	5.08	DPPH radical scavenging activity in liposome	16713262
No relevant target	IC50	=	8410.0	nM	5.08	Antioxidant activity in DOPC loaded liposomes by DPPH scavenging assay	32731188
Nuclear factor NF-kappa-B complex	IC50	=	10300.0	nM	4.99	Inhibition of TNF-alpha induced NFkappaB activation in HEK293 cells transfected ...	32731188
RAW264.7	IC50	=	11100.0	nM	4.96	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	24679441
Xanthine dehydrogenase/oxidase	IC50	=	15520.0	nM	4.81	Inhibition of xanthine oxidase-mediated formation of uric acid by spectrophotome...	12444671
Radical scavenging activity	IC50	=	16490.0	nM	4.78	Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ...	22079755
RAW264.7	IC50	=	29400.0	nM	4.53	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	24679441
Plasmodium falciparum	IC50	=	30000.0	nM	4.52	Antimalarial activity against Plasmodium falciparum	32731188

PubMed	DOI	Target Context	# Activities
27227459	10.1021/acs.jnatprod.5b01115	NON-PROTEIN TARGET	32
24679441	10.1016/j.bmcl.2014.03.014	RAW264.7	7
-	10.1584/jpestics.G10-84	Ralstonia solanacearum	4
28368593	10.1021/acs.jnatprod.6b00915	Lactoperoxidase	3
27227459	10.1021/acs.jnatprod.5b01115	Mus musculus	3
22079755	10.1016/j.bmcl.2011.10.073	Unchecked	2
16713262	10.1016/j.bmcl.2006.04.096	Radical scavenging activity	2
32731188	10.1016/j.ejmech.2020.112609	No relevant target	2
12083872	10.1021/jf020088v	Saccharomyces cerevisiae	2
28291684	10.1016/j.bmc.2017.02.040	HeLa	2
29631958	10.1016/j.bmcl.2018.03.079	Erythrocyte	2
19232493	10.1016/j.bmcl.2009.01.061	Cryptococcus neoformans	1
32731188	10.1016/j.ejmech.2020.112609	Plasmodium falciparum	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	Aspergillus fumigatus	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 rubrum	1
19232493	10.1016/j.bmcl.2009.01.061	Epidermophyton floccosum	1

Data from ChEMBL 36 via Core Engine