Compound Detail

CHEMBL398513

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Cc1cnc2c(NCCN)nc3cc(-c4ccccn4)sc3n12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL398513
Phase	Preclinical
Structure Type	MOL
InChI Key	ZHGOPVNOSIOFRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.4

MW (Da)

2.69

ALogP

HBA

HBD

81.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.72	6.72	190.0	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.91	5.91	1240.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	190.0	nM	6.72	Inhibition of IKK-beta	17540562
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	190.55	nM	6.72	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	1240.0	nM	5.91	Inhibition of IKKalpha	17540562

PubMed	DOI	Target Context	# Activities
17540562	10.1016/j.bmcl.2007.05.031	Jurkat	2
17540562	10.1016/j.bmcl.2007.05.031	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
17540562	10.1016/j.bmcl.2007.05.031	Inhibitor of nuclear factor kappa-B kinase subunit beta	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