Compound Detail

CHEMBL230809

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NC(=O)c1cc(-c2ccccc2)cc(-c2ccc(CS(N)(=O)=O)cc2)c1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL230809
Phase	Preclinical
Structure Type	MOL
InChI Key	SNZXBPCCTHLEJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.5

MW (Da)

2.49

ALogP

HBA

HBD

129.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	5.4	5.4	3981.1	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.1	5.1	7943.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	3981.07	nM	5.4	Inhibition of human recombinant GST-IKKbeta by TR-FRET assay	17502144
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	3981.07	nM	5.4	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	7943.28	nM	5.1	Inhibition of human recombinant GST-IKKalpha by TR-FRET assay	17502144

PubMed	DOI	Target Context	# Activities
17502144	10.1016/j.bmcl.2007.04.088	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
17502144	10.1016/j.bmcl.2007.04.088	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
17502144	10.1016/j.bmcl.2007.04.088	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	1
23501112	10.1016/j.ejmech.2013.01.045	Inhibitor of nuclear factor kappa-B kinase subunit beta	1

Data from ChEMBL 36 via Core Engine