Compound Detail

CHEMBL1682553

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CC(C)Nc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682553
Phase	Preclinical
Structure Type	MOL
InChI Key	DYSRECIVMDGUQU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

292.4

MW (Da)

3.09

ALogP

HBA

HBD

70.9

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16N6
MW	292.35
Aromatic Rings	4
Heavy Atoms	22
NP-Likeness	-2.17

Activity Summary

Ki 51 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.77	7.585	17.0	2
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.7	7.7	19.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.7	7.7	19.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.5	7.5	31.6	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.5	7.5	31.6	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.4	7.4	39.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.3	7.3	50.1	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.19	7.095	65.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.1	7.1	79.4	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.0	7.0	100.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.8	6.8	158.5	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.62	6.56	242.0	2
Death-associated protein kinase 3 CHEMBL2468	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.4	6.4	398.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.2	6.2	631.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.0	6.0	1000.0	1
Protein kinase C delta type CHEMBL2996	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.9	5.9	1258.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.6	5.6	2511.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.5	5.5	3162.3	1
Protein kinase C gamma type CHEMBL2938	Ki	5.5	5.5	3162.3	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.5	5.5	3162.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.4	5.4	3981.1	1
Aurora kinase B CHEMBL2185	Ki	5.36	5.36	4340.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	17.0	nM	7.77	Inhibition of GSK3-beta	21288717
Glycogen synthase kinase-3 alpha	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	65.0	nM	7.19	Inhibition of Rock2	21288717
Dual specificity protein kinase CLK2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	242.0	nM	6.62	Inhibition of Pim1	21288717
Cyclin-dependent kinase 2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	251.19	nM	6.6	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

Data from ChEMBL 36 via Core Engine