Compound Detail

CHEMBL249103

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COc1ccc(-c2cc3nc(NCCN)c4ncc(C)n4c3s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249103
Phase	Preclinical
Structure Type	MOL
InChI Key	HSNDPVGLJSNMLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.4

MW (Da)

3.30

ALogP

HBA

HBD

77.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.02	7.02	95.0	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	95.0	nM	7.02	Inhibition of IKK-beta	17540562
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	95.5	nM	7.02	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	2800.0	nM	5.55	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