Compound Detail

CHEMBL1682552

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c1cnc2nc(-c3ccc4[nH]ncc4c3)c(NC3CCCCC3)n2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682552
Phase	Preclinical
Structure Type	MOL
InChI Key	CALAEFSQWBJMDU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

332.4

MW (Da)

4.02

ALogP

HBA

HBD

70.9

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H20N6
MW	332.41
Aromatic Rings	4
Heavy Atoms	25
NP-Likeness	-1.98

Activity Summary

Ki 49 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL1075321	Ki	8.0	8.0	10.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.0	8.0	10.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.0	7.5	10.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.9	7.9	12.6	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.6	7.6	25.1	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.6	7.6	25.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.2	7.2	63.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.61	6.405	245.0	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.6	6.6	251.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.51	6.305	307.0	2
Casein kinase II subunit alpha CHEMBL3629	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.3	6.3	501.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.3	6.3	501.2	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.1	6.1	794.3	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.1	6.1	794.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.1	6.1	794.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.9	5.9	1258.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.8	5.8	1584.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.6	5.6	2511.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.3	5.3	5011.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.3	5.3	5011.9	1
Aurora kinase B CHEMBL2185	Ki	5.27	5.27	5333.0	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	10.0	nM	8.0	Inhibition of GSK3-beta	21288717
Glycogen synthase kinase-3 beta	Ki	=	10.0	nM	8.0	Inhibition of recombinant mouse GSK3beta expressed in COS-1 cells by luciferase ...	-
Dual specificity protein kinase CLK2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	245.0	nM	6.61	Inhibition of Rock2	21288717
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	307.0	nM	6.51	Inhibition of Pim1	21288717
Casein kinase II subunit alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
21288717	10.1016/j.bmcl.2011.01.001	Aurora kinase B	1
21288717	10.1016/j.bmcl.2011.01.001	Epidermal growth factor receptor	1
21288717	10.1016/j.bmcl.2011.01.001	Glycogen synthase kinase-3 beta	1
21288717	10.1016/j.bmcl.2011.01.001	Tyrosine-protein kinase JAK2	1
21288717	10.1016/j.bmcl.2011.01.001	Vascular endothelial growth factor receptor 2	1
21288717	10.1016/j.bmcl.2011.01.001	Serine/threonine-protein kinase PAK 4	1
21288717	10.1016/j.bmcl.2011.01.001	Serine/threonine-protein kinase pim-1	1
21288717	10.1016/j.bmcl.2011.01.001	Rho-associated protein kinase 2	1
-	10.1039/C2MD20089A	Glycogen synthase kinase-3 beta	1

Data from ChEMBL 36 via Core Engine