Compound Detail

CHEMBL590109

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NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL590109
Phase	Preclinical
Structure Type	MOL
InChI Key	JPOSFPUHBHRUAX-UHFFFAOYSA-N

Targets

105

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

425.5

MW (Da)

4.40

ALogP

HBA

HBD

111.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H19N7S
MW	425.52
Aromatic Rings	6
Heavy Atoms	31
NP-Likeness	-1.14

Activity Summary

IC50 53 meas. best 7.72

Ki 52 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MAP kinase-activated protein kinase 2 CHEMBL2208	IC50	7.72	7.72	19.0	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	7.7	7.7	19.9	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	IC50	7.48	7.48	33.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	7.36	7.36	44.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.3	7.3	50.1	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	7.28	7.28	53.0	1
Unchecked CHEMBL612545	IC50	7.2	6.85	63.0	3
Protein kinase C zeta type CHEMBL3438	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.1	7.1	79.4	1
Protein kinase C eta type CHEMBL3616	IC50	7.01	7.01	98.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.9	6.9	125.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	6.85	6.85	140.0	1
Epidermal growth factor receptor CHEMBL203	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.8	6.8	158.5	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	6.77	6.77	170.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.7	6.7	199.5	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	IC50	6.68	6.68	210.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.64	6.64	230.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.6	6.6	251.2	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.6	6.6	251.2	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.55	6.55	280.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.5	6.5	316.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.5	6.5	316.2	1
Cyclin-dependent kinase 1 CHEMBL308	IC50	6.5	5.97	320.0	2
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	IC50	6.42	6.42	380.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.4	6.4	398.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.4	6.4	400.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.4	6.4	398.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	6.36	6.36	440.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.36	6.36	440.0	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	IC50	6.29	6.29	510.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.28	6.28	520.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	6.28	6.28	530.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	IC50	6.24	6.24	570.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	IC50	6.16	6.16	690.0	1
Aurora kinase B CHEMBL2185	Ki	6.1	6.1	794.3	1
Protein kinase C delta type CHEMBL2996	Ki	6.1	6.1	794.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.1	6.1	794.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MAP kinase-activated protein kinase 2	IC50	=	19.0	nM	7.72	Inhibition of MK2	19926477
3-phosphoinositide-dependent protein kinase 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit alpha	IC50	=	33.0	nM	7.48	Inhibition of IKK1	19926477
Serine/threonine-protein kinase Chk2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	IC50	=	44.0	nM	7.36	Inhibition of CHK2	19926477
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	IC50	=	53.0	nM	7.28	Inhibition of pdk1	19926477
Unchecked	IC50	=	63.0	nM	7.2	Inhibition of PKA	19926477
Protein kinase C zeta type	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MARK2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C eta type	IC50	=	98.0	nM	7.01	Inhibition of PKCeta	19926477
Unchecked	IC50	=	110.0	nM	6.96	Inhibition of EMK	19926477
Cyclin-dependent kinase 2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP/microtubule affinity-regulating kinase 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	IC50	=	140.0	nM	6.85	Inhibition of CDK2	19926477
Glycogen synthase kinase-3 alpha	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit alpha	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19926477	10.1016/j.bmcl.2009.10.103	Unchecked	83
19926477	10.1016/j.bmcl.2009.10.103	Cyclin-dependent kinase 1	2
19926477	10.1016/j.bmcl.2009.10.103	MAP/microtubule affinity-regulating kinase 3	1
19926477	10.1016/j.bmcl.2009.10.103	Tyrosine-protein kinase SYK	1
19926477	10.1016/j.bmcl.2009.10.103	Casein kinase I isoform delta	1
19926477	10.1016/j.bmcl.2009.10.103	Mitogen-activated protein kinase 8	1
19926477	10.1016/j.bmcl.2009.10.103	Serine/threonine-protein kinase PAK 1	1
19926477	10.1016/j.bmcl.2009.10.103	Rho-associated protein kinase 2	1
19926477	10.1016/j.bmcl.2009.10.103	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
19926477	10.1016/j.bmcl.2009.10.103	Rho-associated protein kinase 1	1
19926477	10.1016/j.bmcl.2009.10.103	Serine/threonine-protein kinase PLK4	1
19926477	10.1016/j.bmcl.2009.10.103	Cyclin-dependent kinase 5/CDK5 activator 1	1
19926477	10.1016/j.bmcl.2009.10.103	MAP kinase-activated protein kinase 2	1
19926477	10.1016/j.bmcl.2009.10.103	Glycogen synthase kinase-3 alpha	1
19926477	10.1016/j.bmcl.2009.10.103	Cyclin-dependent kinase 2	1
19926477	10.1016/j.bmcl.2009.10.103	Protein kinase C eta type	1
19926477	10.1016/j.bmcl.2009.10.103	3-phosphoinositide-dependent protein kinase 1	1
19926477	10.1016/j.bmcl.2009.10.103	Serine/threonine-protein kinase Chk2	1
19926477	10.1016/j.bmcl.2009.10.103	Inhibitor of nuclear factor kappa-B kinase subunit alpha	1
19926477	10.1016/j.bmcl.2009.10.103	ADMET	1

Data from ChEMBL 36 via Core Engine