Compound Detail

CHEMBL520473

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Cc1cc2c(-c3ccc(NS(=O)(=O)CCN)cc3)ccnc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL520473
Phase	Preclinical
Structure Type	MOL
InChI Key	UWDMHLZUTCJHIF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.4

MW (Da)

2.24

ALogP

HBA

HBD

100.9

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.8	7.8	15.8	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.9	6.9	125.9	1
A549 CHEMBL392	IC50	5.7	5.7	1995.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	15.85	nM	7.8	Inhibition of human recombinant IKK2	19349179
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	15.85	nM	7.8	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	125.89	nM	6.9	Inhibition of human recombinant IKK1	19349179
A549	IC50	=	1995.26	nM	5.7	Inhibition of TNF-alpha-induced NF-kappaB receptor activation in human A549 cell...	19349179

PubMed	DOI	Target Context	# Activities
19349179	10.1016/j.bmcl.2009.03.034	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
19349179	10.1016/j.bmcl.2009.03.034	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
19349179	10.1016/j.bmcl.2009.03.034	A549	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