Compound Detail

CHEMBL337236

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NC(=O)c1c[nH]c2ccc(-c3ccc(Nc4nccc(-c5ccc(S(=O)(=O)N6CCNCC6)cc5)n4)cc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL337236
Phase	Preclinical
Structure Type	MOL
InChI Key	VAYBIKAXZPWVBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

553.6

MW (Da)

3.73

ALogP

HBA

HBD

146.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.84	6.55	146.0	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.81	6.16	154.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	146.0	nM	6.84	Inhibitory activity against IKK2	14698170
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	154.0	nM	6.81	Inhibitory activity against IKK1	14698170
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	550.0	nM	6.26	Inhibitory activity against IKK2	14698170
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	3090.0	nM	5.51	Inhibitory activity against IKK1	14698170

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

Data from ChEMBL 36 via Core Engine