Compound Detail

CHEMBL492331

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CNc1nc2sc(N3CC=CCC3)nc2c2c1ncn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL492331
Phase	Preclinical
Structure Type	MOL
InChI Key	FSGFCPRTQRCDIX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.4

MW (Da)

2.39

ALogP

HBA

HBD

58.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.48	7.48	33.0	1
PBMC CHEMBL613107	IC50	6.07	6.07	850.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.09	5.09	8100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	33.0	nM	7.48	Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
PBMC	IC50	=	850.0	nM	6.07	Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	8100.0	nM	5.09	Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461

PubMed	DOI	Target Context	# Activities
19267461	10.1021/jm8015816	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
19267461	10.1021/jm8015816	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
19267461	10.1021/jm8015816	PBMC	1

Data from ChEMBL 36 via Core Engine