Compound Detail

CHEMBL493940

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CNc1nc2oc(-c3ccccc3)nc2c2c1ncn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493940
Phase	Preclinical
Structure Type	MOL
InChI Key	SOFBJAGASYHSSD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.3

MW (Da)

2.82

ALogP

HBA

HBD

68.8

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.96	7.96	11.0	3
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.57	6.57	270.0	2
PBMC CHEMBL613107	IC50	6.41	6.41	390.0	2
Cyclin-dependent kinase 2 CHEMBL301	IC50	4.8	4.8	16000.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	IC50	4.77	4.77	17000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	IC50	4.77	4.77	17000.0	1
Tyrosine-protein kinase BTK CHEMBL5251	IC50	4.64	4.64	23000.0	1

Parameter	Value	Units	Species
CL	0.14	nmol/mg.min	Rattus norvegicus
CL	0.09	nmol/mg.min	Homo sapiens
CL	0.23	nmol/mg.min	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	11.0	nM	7.96	Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	11.0	nM	7.96	Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p...	19376699
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	10.96	nM	7.96	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	270.0	nM	6.57	Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	270.0	nM	6.57	Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p...	19376699
PBMC	IC50	=	390.0	nM	6.41	Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ...	19267461
PBMC	IC50	=	390.0	nM	6.41	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN...	19376699
Cyclin-dependent kinase 2	IC50	=	16000.0	nM	4.8	Inhibition of Cdk2	19267461
Tyrosine-protein kinase ITK/TSK	IC50	=	17000.0	nM	4.77	Inhibition of Itk	19267461
Inhibitor of nuclear factor kappa-B kinase subunit epsilon	IC50	=	17000.0	nM	4.77	Inhibition of IKKepsilon	19267461
Tyrosine-protein kinase BTK	IC50	=	23000.0	nM	4.64	Inhibition of Btk	19267461

PubMed	DOI	Target Context	# Activities
19267461	10.1021/jm8015816	Liver microsomes	2
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	ADMET	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
19376699	10.1016/j.bmcl.2009.03.159	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
19376699	10.1016/j.bmcl.2009.03.159	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
19376699	10.1016/j.bmcl.2009.03.159	PBMC	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