Compound Detail

CHEMBL454973

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CNc1nc2sc(-c3cccc(CNC(C)=O)c3)nc2c2c1ncn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454973
Phase	Preclinical
Structure Type	MOL
InChI Key	JBRXERAIDOFGSA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

2.92

ALogP

HBA

HBD

84.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.66	7.66	21.9	3
PBMC CHEMBL613107	IC50	6.46	6.46	350.0	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.72	5.72	1900.0	2
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	5.04	5.04	9100.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	4.92	4.92	12000.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	4.77	4.77	17000.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	4.51	4.51	31000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	22.0	nM	7.66	Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	22.0	nM	7.66	Inhibition of IKK2	21087862
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	21.88	nM	7.66	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
PBMC	IC50	=	350.0	nM	6.46	Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ...	19267461
PBMC	IC50	=	350.0	nM	6.46	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN...	21087862
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	1900.0	nM	5.72	Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	1900.0	nM	5.72	Inhibition of IKK1	21087862
Tyrosine-protein kinase ITK/TSK	IC50	=	9100.0	nM	5.04	Inhibition of Itk	19267461
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	12000.0	nM	4.92	Inhibition of IKKepsilon	19267461
Tyrosine-protein kinase BTK	IC50	=	17000.0	nM	4.77	Inhibition of Btk	19267461
Cyclin-dependent kinase 2	IC50	=	31000.0	nM	4.51	Inhibition of Cdk2	19267461

PubMed	DOI	Target Context	# Activities
19267461	10.1021/jm8015816	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
19267461	10.1021/jm8015816	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
19267461	10.1021/jm8015816	PBMC	1
19267461	10.1021/jm8015816	Tyrosine-protein kinase BTK	1
19267461	10.1021/jm8015816	Cyclin-dependent kinase 2	1
19267461	10.1021/jm8015816	Unchecked	1
19267461	10.1021/jm8015816	Tyrosine-protein kinase ITK/TSK	1
19267461	10.1021/jm8015816	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	1
19267461	10.1021/jm8015816	Serine/threonine-protein kinase PLK1	1
19267461	10.1021/jm8015816	Proto-oncogene tyrosine-protein kinase Src	1
21087862	10.1016/j.bmcl.2010.10.133	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
21087862	10.1016/j.bmcl.2010.10.133	PBMC	1
21087862	10.1016/j.bmcl.2010.10.133	Inhibitor of nuclear factor kappa-B kinase subunit alpha	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