Compound Detail

CHEMBL368427

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N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL368427
Phase	Preclinical
Structure Type	MOL
InChI Key	DYVFBWXIOCLHPP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

3.16

ALogP

HBA

HBD

104.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 8.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	8.07	8.07	8.5	1
HUVEC CHEMBL613979	IC50	7.52	7.52	30.0	1
A549 CHEMBL392	IC50	7.4	7.4	40.0	1
PBMC CHEMBL613107	IC50	7.35	7.2233	45.0	3
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.34	7.34	46.0	1
HEK293 CHEMBL614818	IC50	6.89	6.89	130.0	1
Jurkat CHEMBL397	IC50	6.83	5.915	147.0	2
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	6.6	6.6	250.0	1
Unchecked CHEMBL612545	IC50	5.0	5.0	10000.0	1

Parameter	Value	Units	Species
CL	5.5	mL.min-1.kg-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	8.5	nM	8.07	Inhibition of recombinant human I-kappa-B-kinase beta (IKK beta)	15225718
HUVEC	IC50	=	30.0	nM	7.52	Tested for TNF-alpha-induced VCAM-1 production in HUVECS cells	15225718
A549	IC50	=	40.0	nM	7.4	TNF-alpha-induced RANTES production in A549 cells using ELISA assay	15225718
PBMC	IC50	=	45.0	nM	7.35	Tested for LPS induced IL-6 production in human PBMC cells	15225718
NON-PROTEIN TARGET	IC50	=	46.0	nM	7.34	Tested for LPS induced proliferation in mouse B-cells	15225718
PBMC	IC50	=	50.0	nM	7.3	Tested for LPS induced TNFalpha production in human PBMC cells	15225718
PBMC	IC50	=	96.0	nM	7.02	Tested for LPS induced IL1-beta production in human PBMC cells	15225718
HEK293	IC50	=	130.0	nM	6.89	Tested for TNF-alpha-induced NF-KB transactivation in HEK293 cells	15225718
Jurkat	IC50	=	147.0	nM	6.83	Tested for PMA/Ca-induced NF-KB transactivation in Jurkat T-cells	15225718
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	250.0	nM	6.6	Inhibition of I-kappa-B-kinase alpha	15225718
Jurkat	IC50	=	10000.0	nM	5.0	Tested for PMA/Ca-induced NF-AT transactivation in Jurkat T-cells	15225718
Unchecked	IC50	=	10000.0	nM	5.0	Tested for PMA-induced NF-AP1 transactivation in MRC 5 cells	15225718

PubMed	DOI	Target Context	# Activities
15225718	10.1016/j.bmcl.2004.05.041	ADMET	4
15225718	10.1016/j.bmcl.2004.05.041	PBMC	3
15225718	10.1016/j.bmcl.2004.05.041	Jurkat	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
23501112	10.1016/j.ejmech.2013.01.045	Inhibitor of nuclear factor kappa-B kinase subunit beta	2
15225718	10.1016/j.bmcl.2004.05.041	Unchecked	2
15225718	10.1016/j.bmcl.2004.05.041	No relevant target	1
15225718	10.1016/j.bmcl.2004.05.041	NON-PROTEIN TARGET	1
15225718	10.1016/j.bmcl.2004.05.041	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
15225718	10.1016/j.bmcl.2004.05.041	Inhibitor of nuclear factor kappa-B kinase subunit epsilon	1
15225718	10.1016/j.bmcl.2004.05.041	Tyrosine-protein kinase SYK	1
15225718	10.1016/j.bmcl.2004.05.041	A549	1
15225718	10.1016/j.bmcl.2004.05.041	HUVEC	1
15225718	10.1016/j.bmcl.2004.05.041	HEK293	1
27077228	10.1021/acs.jmedchem.6b00400	MDA-MB-231	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
15225718	10.1016/j.bmcl.2004.05.041	Inhibitor of nuclear factor kappa-B kinase subunit beta	1

Data from ChEMBL 36 via Core Engine