Compound Detail

CHEMBL559337

7-DESHYDROXYPYROGALLIN-4-CARBOXYLIC ACID

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O=C(O)c1cc(O)c(=O)c2c(O)c(O)ccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL559337
Name	7-DESHYDROXYPYROGALLIN-4-CARBOXYLIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	XCSLJQFPTAZKDV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.2

MW (Da)

1.01

ALogP

HBA

HBD

115.1

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 9 meas. best 7.01

EC50 2 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 35 CHEMBL1293267	EC50	7.27	6.09	54.0	2
Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864	IC50	7.01	6.345	97.0	2
G-protein coupled receptor 35 CHEMBL1293267	IC50	6.96	6.96	110.0	1
Cysteine protease ATG4B CHEMBL1741221	IC50	5.64	5.64	2300.0	2
MDA-MB-468 CHEMBL614335	IC50	5.34	4.895	4600.0	2
Toll-like receptor 1/2 CHEMBL3885644	IC50	4.78	4.78	16490.0	1
Ribonuclease H1 CHEMBL5893	IC50	4.65	4.65	22400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 35	EC50	=	54.0	nM	7.27	Agonist activity at GPR35 receptor in human HT-29 cells after 10 mins by dynamic...	24900447
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	97.0	nM	7.01	Inhibition of recombinant human SHP2 expressed in Escherichia coli using 2P-IRS1...	31784318
G-protein coupled receptor 35	IC50	=	110.0	nM	6.96	Desensitization of GPR35 receptor in human HT-29 cells assessed as inhibition of...	24900447
Tyrosine-protein phosphatase non-receptor type 11	IC50	=	2100.0	nM	5.68	Inhibition of SHP2 (unknown origin)	35157464
Cysteine protease ATG4B	IC50	=	2300.0	nM	5.64	Inhibition of wild type recombinant Atg4B (unknown origin) expressed in Escheric...	27517808
Cysteine protease ATG4B	IC50	=	2300.0	nM	5.64	Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli B...	33077263
MDA-MB-468	IC50	=	4600.0	nM	5.34	Antiproliferative activity against human MDA-MB-468 cells assessed as reduction ...	31784318
G-protein coupled receptor 35	EC50	=	12400.0	nM	4.91	Agonist activity at GPR35 receptor in human U2OS cells coexpressing Gal4-VP16-TE...	24900447
Toll-like receptor 1/2	IC50	=	16490.0	nM	4.78	Antagonist activity at TLR1/2 in mouse RAW264.7 cells assessed as inhibition of ...	-
Ribonuclease H1	IC50	=	22400.0	nM	4.65	Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay	19791799
MDA-MB-468	IC50	=	35800.0	nM	4.45	Antiproliferative activity against human MDA-MB-468 3D spheroids assessed as red...	31784318

PubMed	DOI	Target Context	# Activities
24900447	10.1021/ml2003058	G-protein coupled receptor 35	6
31784318	10.1016/j.bmcl.2019.126756	MDA-MB-468	5
27517808	10.1016/j.ejmech.2016.07.073	Cysteine protease ATG4B	3
31784318	10.1016/j.bmcl.2019.126756	Tyrosine-protein phosphatase non-receptor type 11	3
30852084	10.1016/j.bmcl.2019.02.028	GroEL/GroES	2
19791799	10.1021/jm900597q	Ribonuclease H1	1
19791799	10.1021/jm900597q	Human immunodeficiency virus type 1 reverse transcriptase	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B1	1
23571415	10.1124/mol.112.084152	Solute carrier organic anion transporter family member 1B3	1
35157464	10.1021/acs.jmedchem.1c02008	Tyrosine-protein phosphatase non-receptor type 11	1
33077263	10.1016/j.ejmech.2020.112917	Cysteine protease ATG4B	1

Data from ChEMBL 36 via Core Engine