Compound Detail

CHEMBL210208

PYROGALLOL RED

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O=c1ccc2c(-c3ccccc3S(=O)(=O)O)c3ccc(O)c(O)c3oc-2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210208
Name	PYROGALLOL RED
Phase	Preclinical
Structure Type	MOL
InChI Key	JTZKNOUMMWIARI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.4

MW (Da)

2.93

ALogP

HBA

HBD

145.3

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 6.25

EC50 1 meas. best 4.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Troponin, cardiac muscle CHEMBL2095202	IC50	6.25	6.25	558.1	1
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	IC50	5.0	5.0	10000.0	1
Intestinal-type alkaline phosphatase CHEMBL3151	IC50	4.91	4.91	12400.0	1
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 CHEMBL3964	IC50	4.85	4.85	14183.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	4.71	4.71	19600.0	1
Alkaline phosphatase, tissue-nonspecific isozyme CHEMBL5979	IC50	4.62	4.62	24100.0	1
Nuclear factor NF-kappa-B p105 subunit CHEMBL3251	EC50	4.52	4.52	30000.0	1
Radical scavenging activity CHEMBL613712	IC50	4.06	4.06	88000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Troponin, cardiac muscle	IC50	=	558.14	nM	6.25	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-
Nuclear factor NF-kappa-B p105 subunit	IC50	=	10000.0	nM	5.0	Inhibition of NF-KB p50 subunit/DNA interaction after 20 mins by EMSA	20980154
Intestinal-type alkaline phosphatase	IC50	=	12400.0	nM	4.91	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule ...	-
1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	IC50	=	14183.0	nM	4.85	PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-...	-
Matrix metalloproteinase-14	IC50	=	19600.0	nM	4.71	PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule i...	-
Alkaline phosphatase, tissue-nonspecific isozyme	IC50	=	24100.0	nM	4.62	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intesti...	-
Nuclear factor NF-kappa-B p105 subunit	EC50	=	30000.0	nM	4.52	Inhibition of human NF-kappaB p50/DNA interaction using 32P-labeled oligonucleot...	23414143
Radical scavenging activity	IC50	=	88000.0	nM	4.06	Inhibition of superoxide radical scavenging activity	16759101

PubMed	DOI	Target Context	# Activities
16759101	10.1021/jm050617x	Transcription factor p65	2
16759101	10.1021/jm050617x	Radical scavenging activity	1
20708942	10.1016/j.bmc.2010.06.069	Unchecked	1
20980154	10.1016/j.bmc.2010.09.063	Nuclear factor NF-kappa-B p105 subunit	1
23414143	10.1021/jm3009647	Nuclear factor NF-kappa-B p105 subunit	1

Data from ChEMBL 36 via Core Engine