Compound Detail

CHEMBL4229108

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COc1ccccc1C(=O)O/N=C(\C)c1nc2ccccc2o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4229108
Phase	Preclinical
Structure Type	MOL
InChI Key	GELNZECOIXMKEF-YBFXNURJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.3

MW (Da)

3.42

ALogP

HBA

HBD

73.9

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	4.82	4.82	15200.0	1
Toll-like receptor 4 CHEMBL5255	IC50	4.59	4.59	25900.0	1
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	IC50	4.4	4.4	39470.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Xanthine dehydrogenase/oxidase	IC50	=	15200.0	nM	4.82	Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate prei...	29472126
Toll-like receptor 4	IC50	=	25900.0	nM	4.59	Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2...	29472126
NACHT, LRR and PYD domains-containing protein 3	IC50	=	39470.0	nM	4.4	Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MS...	29472126

PubMed	DOI	Target Context	# Activities
29472126	10.1016/j.bmc.2018.02.013	Xanthine dehydrogenase/oxidase	1
29472126	10.1016/j.bmc.2018.02.013	NACHT, LRR and PYD domains-containing protein 3	1
29472126	10.1016/j.bmc.2018.02.013	Toll-like receptor 4	1

Data from ChEMBL 36 via Core Engine