Compound Detail

CHEMBL520308

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Cc1cc2c(-c3ccc(S(=O)(=O)N(C)CCO)cc3)ccnc2[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL520308
Phase	Preclinical
Structure Type	MOL
InChI Key	FKJNWJPAAVSRNX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

2.15

ALogP

HBA

HBD

86.3

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.82	7.224	15.0	5
A549 CHEMBL392	IC50	6.1	6.1	794.3	1
Aurora kinase B CHEMBL2185	IC50	5.8	5.8	1584.9	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	5.5	5.5	3162.3	2
Blood CHEMBL613416	IC50	5.5	5.5	3162.3	1
Small ribosomal subunit protein mS38 CHEMBL5910	IC50	5.1	5.1	7943.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	15.0	nM	7.82	Inhibition of IKK-beta expressed in Escherichia coli or baculovirus-infected ins...	21699136
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	39.81	nM	7.4	Inhibition of human recombinant IKK2	19349179
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	39.81	nM	7.4	Inhibition of IKK2 in presence of 1 uM ATP	22801646
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	39.81	nM	7.4	Inhibition of human IKKbeta using GST-IkappaBalpha as substrate	23501112
A549	IC50	=	794.33	nM	6.1	Inhibition of TNF-alpha-induced NF-kappaB receptor activation in human A549 cell...	19349179
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	794.33	nM	6.1	Inhibition of IKK2 in human A549 cells assessed as inhibition of TNFalpha-induce...	22801646
Aurora kinase B	IC50	=	1584.89	nM	5.8	Inhibition of Aurora B kinase	19349179
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	3162.28	nM	5.5	Inhibition of human recombinant IKK1	19349179
Blood	IC50	=	3162.28	nM	5.5	Inhibition of LPS-stimulated TNFalpha production in human Whole blood	22801646
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	3162.28	nM	5.5	Inhibition of IKK1 in presence of 1 uM ATP	22801646
Small ribosomal subunit protein mS38	IC50	=	7943.28	nM	5.1	Inhibition of Aurora A kinase	19349179

PubMed	DOI	Target Context	# Activities
19349179	10.1016/j.bmcl.2009.03.034	Unchecked	4
22801646	10.1016/j.bmcl.2012.06.065	Inhibitor of nuclear factor kappa-B kinase subunit beta	2
19349179	10.1016/j.bmcl.2009.03.034	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
19349179	10.1016/j.bmcl.2009.03.034	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
19349179	10.1016/j.bmcl.2009.03.034	A549	1
19349179	10.1016/j.bmcl.2009.03.034	Aurora kinase B	1
19349179	10.1016/j.bmcl.2009.03.034	Small ribosomal subunit protein mS38	1
19349179	10.1016/j.bmcl.2009.03.034	Glycogen synthase kinase-3 beta	1
19349179	10.1016/j.bmcl.2009.03.034	Rho-associated protein kinase 1	1
19349179	10.1016/j.bmcl.2009.03.034	IKK2/IKK1	1
21699136	10.1021/jm200349b	Inhibitor of nuclear factor kappa-B kinase subunit beta	1
22801646	10.1016/j.bmcl.2012.06.065	Albumin	1
22801646	10.1016/j.bmcl.2012.06.065	Blood	1
22801646	10.1016/j.bmcl.2012.06.065	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