Compound Detail

CHEMBL254556

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O=C(Nc1ccc(-c2ccnc(Nc3ccc4ncsc4c3)n2)cc1)C1CCCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL254556
Phase	Preclinical
Structure Type	MOL
InChI Key	PPHJGMVOOBKFEI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

4.19

ALogP

HBA

HBD

91.8

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.89	6.89	128.8	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.84	6.84	146.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	130.0	nM	6.89	Inhibition of IKK2	18501602
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	128.82	nM	6.89	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	146.0	nM	6.84	Inhibition of IKK1	18501602

PubMed	DOI	Target Context	# Activities
18501602	10.1016/j.bmcl.2008.04.062	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
18501602	10.1016/j.bmcl.2008.04.062	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
18501602	10.1016/j.bmcl.2008.04.062	Unchecked	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