Compound Detail

CHEMBL4228510

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COc1ccc(C/C(=N\O)c2nc3ccc(OC)cc3o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228510
Phase	Preclinical
Structure Type	MOL
InChI Key	WQJSDXPDBPDENI-XDJHFCHBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.3

MW (Da)

3.27

ALogP

HBA

HBD

77.1

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.27

Ki 1 meas. best 5.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toll-like receptor 4 CHEMBL5255	IC50	6.27	6.27	540.0	1
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	IC50	5.91	5.91	1220.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	Ki	5.54	5.54	2890.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	5.43	5.43	3700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toll-like receptor 4	IC50	=	540.0	nM	6.27	Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2...	29472126
NACHT, LRR and PYD domains-containing protein 3	IC50	=	1220.0	nM	5.91	Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MS...	29472126
Xanthine dehydrogenase/oxidase	Ki	=	2890.0	nM	5.54	Competitive inhibition of Xanthine oxidase (unknown origin) using xanthine as su...	29472126
Xanthine dehydrogenase/oxidase	IC50	=	3700.0	nM	5.43	Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate prei...	29472126

PubMed	DOI	Target Context	# Activities
29472126	10.1016/j.bmc.2018.02.013	Rattus norvegicus	30
29472126	10.1016/j.bmc.2018.02.013	Mus musculus	8
29472126	10.1016/j.bmc.2018.02.013	Xanthine dehydrogenase/oxidase	2
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