Compound Detail

CHEMBL230185

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Cc1cnc2c(NCCN3CCCCC3)nc3cc4ccccc4cc3n12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL230185
Phase	Preclinical
Structure Type	MOL
InChI Key	KFIFSKNSIUVOCG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.5

MW (Da)

4.24

ALogP

HBA

HBD

45.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.34	6.9667	45.7	3
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	46.0	nM	7.34	Inhibition of IKK2	17197177
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	45.71	nM	7.34	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	600.0	nM	6.22	Inhibition of LPS-induced TNFalpha secretion in THP1 cells	17197177
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	1700.0	nM	5.77	Inhibition of IKK1	17197177

PubMed	DOI	Target Context	# Activities
17197177	10.1016/j.bmcl.2006.12.017	Inhibitor of nuclear factor kappa-B kinase subunit beta	2
17197177	10.1016/j.bmcl.2006.12.017	Inhibitor of nuclear factor kappa-B kinase subunit alpha	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