Compound Detail

CHEMBL560708

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)c3)cc2c2c1ncn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL560708
Phase	Preclinical
Structure Type	MOL
InChI Key	MFIHEMURNUGWKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

2.94

ALogP

HBA

HBD

113.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.41	7.115	38.9	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	7.41	7.41	39.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	39.0	nM	7.41	Inhibition of IKK1-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p...	19376699
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	38.9	nM	7.41	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	150.0	nM	6.82	Inhibition of IKK2-catalyzed phosphorylation of GST-tagged IkappaBalpha fusion p...	19376699

PubMed	DOI	Target Context	# Activities
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