Compound Detail

CHEMBL4228911

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4228911
Phase	Preclinical
Structure Type	MOL
InChI Key	VZWNCNFGOWGOEK-XMHGGMMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.7

MW (Da)

3.91

ALogP

HBA

HBD

67.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toll-like receptor 4 CHEMBL5255	IC50	5.27	5.27	5420.0	1
NACHT, LRR and PYD domains-containing protein 3 CHEMBL1741208	IC50	5.24	5.24	5720.0	1
Xanthine dehydrogenase/oxidase CHEMBL1929	IC50	4.75	4.75	17800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toll-like receptor 4	IC50	=	5420.0	nM	5.27	Inhibition of human TLR4 signaling expressed in HEK-Blue cells co-expressing MD2...	29472126
NACHT, LRR and PYD domains-containing protein 3	IC50	=	5720.0	nM	5.24	Inhibition of NLRP3 inflammasome in human THP1 cells assessed as reduction in MS...	29472126
Xanthine dehydrogenase/oxidase	IC50	=	17800.0	nM	4.75	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	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