Compound Detail

CHEMBL402628

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CN1CCN(c2ccc(-c3ccnc(Nc4ccc5ncsc5c4)n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL402628
Phase	Preclinical
Structure Type	MOL
InChI Key	TXMFDCBUCAKVTF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

4.25

ALogP

HBA

HBD

57.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.39	6.39	407.4	2
A549 CHEMBL392	IC50	5.9	5.9	1270.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.58	5.58	2630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	410.0	nM	6.39	Inhibition of IKK2	18501602
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	407.38	nM	6.39	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
A549	IC50	=	1270.0	nM	5.9	Inhibition of TNF-alpha-stimulated E-selectin promoter transfected human A549 ce...	18501602
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	2630.0	nM	5.58	Inhibition of IKK1	18501602

PubMed	DOI	Target Context	# Activities
18501602	10.1016/j.bmcl.2008.04.062	Unchecked	2
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	A549	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