Compound Detail

CHEMBL536520

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CNCCNc1nc2cc3ccccc3cc2n2c(C)cnc12.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL536520
Phase	Preclinical
Structure Type	MOL
InChI Key	QUJPNNBYBPMUCK-UHFFFAOYSA-N
Parent Compound	CHEMBL249899
Active Moiety	CHEMBL249899

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.4

MW (Da)

2.98

ALogP

HBA

HBD

54.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.64	6.82	23.0	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.41	6.41	390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	23.0	nM	7.64	Inhibition of IKK2	17197177
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	390.0	nM	6.41	Inhibition of IKK1	17197177
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	1000.0	nM	6.0	Inhibition of LPS-induced TNFalpha secretion in THP1 cells	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
17197177	10.1016/j.bmcl.2006.12.017	Mus musculus	1
17197177	10.1016/j.bmcl.2006.12.017	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	1
17197177	10.1016/j.bmcl.2006.12.017	Tyrosine-protein kinase Lck	1
17197177	10.1016/j.bmcl.2006.12.017	Tyrosine-protein kinase ITK/TSK	1

Data from ChEMBL 36 via Core Engine