Compound Detail

CHEMBL242237

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NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL242237
Phase	Preclinical
Structure Type	MOL
InChI Key	QHPKKGUGRGRSGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.3

MW (Da)

2.77

ALogP

HBA

HBD

113.2

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 8.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	8.05	7.195	9.0	4
Casein kinase II CHEMBL2095191	IC50	6.14	6.14	730.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	6.14	6.14	730.0	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	6.09	6.09	820.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.57	5.57	2700.0	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	IC50	5.26	5.26	5500.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	5.17	5.17	6800.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	IC50	4.82	4.82	15000.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	4.6	4.6	25000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 8	IC50	=	9.0	nM	8.05	Inhibition at human JNK1 at 1uM	17107797
Mitogen-activated protein kinase 8	IC50	=	9.0	nM	8.05	Inhibition of JNK1alpha1 (unknown origin)	26704265
Mitogen-activated protein kinase 8	IC50	=	170.0	nM	6.77	Inhibition of JNK1 (unknown origin)	26704265
Serine/threonine-protein kinase PLK1	IC50	=	730.0	nM	6.14	Inhibition at PLK	17107797
Casein kinase II	IC50	=	730.0	nM	6.14	Inhibition at CK2	17107797
Serine/threonine-protein kinase Chk1	IC50	=	820.0	nM	6.09	Inhibition at CHK1	17107797
Mitogen-activated protein kinase 8	IC50	=	1220.0	nM	5.91	Inhibition of TNF-alpha-stimulated phosphorylation of c-Jun in HepG2 cells	17107797
Cyclin-dependent kinase 2	IC50	=	2700.0	nM	5.57	Inhibition at CDK2	17107797
Serine/threonine-protein kinase PAK 4	IC50	=	5500.0	nM	5.26	Inhibition at PAK4	17107797
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	6800.0	nM	5.17	Inhibition at MEK	17107797
RAC-alpha serine/threonine-protein kinase	IC50	=	15000.0	nM	4.82	Inhibition at AKT1	17107797
Mitogen-activated protein kinase 1	IC50	=	25000.0	nM	4.6	Inhibition at ERK2	17107797

PubMed	DOI	Target Context	# Activities
26704265	10.1016/j.bmcl.2015.11.099	Mitogen-activated protein kinase 8	4
17107797	10.1016/j.bmcl.2006.10.093	Mitogen-activated protein kinase 8	2
17107797	10.1016/j.bmcl.2006.10.093	MAP kinase p38	1
17107797	10.1016/j.bmcl.2006.10.093	Mitogen-activated protein kinase 1	1
17107797	10.1016/j.bmcl.2006.10.093	RAC-alpha serine/threonine-protein kinase	1
17107797	10.1016/j.bmcl.2006.10.093	Serine/threonine-protein kinase Chk1	1
17107797	10.1016/j.bmcl.2006.10.093	Serine/threonine-protein kinase PAK 4	1
17107797	10.1016/j.bmcl.2006.10.093	Serine/threonine-protein kinase PLK1	1
17107797	10.1016/j.bmcl.2006.10.093	Casein kinase II	1
17107797	10.1016/j.bmcl.2006.10.093	Dual specificity mitogen-activated protein kinase kinase 1	1
17107797	10.1016/j.bmcl.2006.10.093	Cyclin-dependent kinase 2	1
17107797	10.1016/j.bmcl.2006.10.093	MAP kinase-activated protein kinase 2	1
17107797	10.1016/j.bmcl.2006.10.093	Mitogen-activated protein kinase kinase kinase 8	1
26704265	10.1016/j.bmcl.2015.11.099	HEK293	1

Data from ChEMBL 36 via Core Engine