Compound Detail

CHEMBL454470

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CNc1nc2c(nc(NC)c3ncn(C)c32)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL454470
Phase	Preclinical
Structure Type	MOL
InChI Key	JQRXDQHWUPGSCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.3

MW (Da)

1.66

ALogP

HBA

HBD

67.7

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.04	6.04	920.0	1
PBMC CHEMBL613107	IC50	5.58	5.58	2600.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	920.0	nM	6.04	Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein a...	19267461
PBMC	IC50	=	2600.0	nM	5.58	Inhibition of LPS-induced TNFalpha production in human PBMC preincubated for 30 ...	19267461
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	3400.0	nM	5.47	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