Compound Detail

CHEMBL447603

Enter ChEMBL ID:

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

CNc1nc2sc(S(C)(=O)=O)nc2c2c1ncn2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL447603
Phase	Preclinical
Structure Type	MOL
InChI Key	CUFUQFXOHLGNNW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

1.02

ALogP

HBA

HBD

89.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.09	7.09	81.0	1
PBMC CHEMBL613107	IC50	5.48	5.48	3300.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.12	5.12	7600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	81.0	nM	7.09	Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
PBMC	IC50	=	3300.0	nM	5.48	Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	7600.0	nM	5.12	Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	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

Data from ChEMBL 36 via Core Engine