Compound Detail

CHEMBL249887

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CNc1nc2cc(-c3cccc(C[C@@H](N)C(N)=O)c3)sc2n2c(C)cnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL249887
Phase	Preclinical
Structure Type	MOL
InChI Key	ILOYIIQDZQBDDS-CYBMUJFWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

2.32

ALogP

HBA

HBD

111.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.57

EC50 1 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.57	7.57	26.9	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.72	6.72	190.0	1
Jurkat CHEMBL397	EC50	6.16	6.16	690.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	27.0	nM	7.57	Inhibition of IKK-beta	17540562
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	26.92	nM	7.57	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	190.0	nM	6.72	Inhibition of IKKalpha	17540562
Jurkat	EC50	=	690.0	nM	6.16	Inhibition of LPS-induced TNFalpha production in Jurkat cells	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