Compound Detail

CHEMBL371967

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O=C(NCCN1CCCC1)c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL371967
Phase	Preclinical
Structure Type	MOL
InChI Key	RHPZNJJJKFQSAG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.6

MW (Da)

4.93

ALogP

HBA

HBD

70.2

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	6.4	6.4	400.0	1
Inhibitor of NF-kappa-B kinase (IKK) CHEMBL2111328	IC50	6.3	6.3	500.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	400.0	nM	6.4	Inhibitory activity against IKK2	16236504
Inhibitor of NF-kappa-B kinase (IKK)	IC50	=	500.0	nM	6.3	Inhibitory activity against IKK complex isolated from HeLa cells	16236504
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	1200.0	nM	5.92	Inhibitory activity against IKK1	16236504

PubMed	DOI	Target Context	# Activities
16236504	10.1016/j.bmcl.2005.09.035	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
16236504	10.1016/j.bmcl.2005.09.035	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
16236504	10.1016/j.bmcl.2005.09.035	Inhibitor of NF-kappa-B kinase (IKK)	1

Data from ChEMBL 36 via Core Engine