Compound Detail

CHEMBL133941

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O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1)N1CCNCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL133941
Phase	Preclinical
Structure Type	MOL
InChI Key	SGLSPDMWKHUQNK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

463.5

MW (Da)

3.50

ALogP

HBA

HBD

87.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.29	6.29	512.9	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.4	5.4	3981.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	513.0	nM	6.29	Inhibitory activity against IKK2	14698170
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	512.86	nM	6.29	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	3981.0	nM	5.4	Inhibitory activity against IKK1	14698170

PubMed	DOI	Target Context	# Activities
14698170	10.1016/j.bmcl.2003.10.047	No relevant target	2
14698170	10.1016/j.bmcl.2003.10.047	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
14698170	10.1016/j.bmcl.2003.10.047	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
14698170	10.1016/j.bmcl.2003.10.047	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