Compound Detail

CHEMBL257402

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O=S(=O)(c1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)N1CCSCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257402
Phase	Preclinical
Structure Type	MOL
InChI Key	JNZUNNSERZOGEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.6

MW (Da)

4.23

ALogP

HBA

HBD

88.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.6	6.6	250.0	2
A549 CHEMBL392	IC50	6.54	6.54	289.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	250.0	nM	6.6	Inhibition of IKK2	18501602
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	251.19	nM	6.6	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
A549	IC50	=	289.0	nM	6.54	Inhibition of TNF-alpha-stimulated E-selectin promoter transfected human A549 ce...	18501602
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	5000.0	nM	5.3	Inhibition of IKK1	18501602

PubMed	DOI	Target Context	# Activities
18501602	10.1016/j.bmcl.2008.04.062	Unchecked	2
18501602	10.1016/j.bmcl.2008.04.062	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
18501602	10.1016/j.bmcl.2008.04.062	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
18501602	10.1016/j.bmcl.2008.04.062	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