Compound Detail

CHEMBL1682554

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CCCCNc1c(-c2ccc3[nH]ncc3c2)nc2ncccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682554
Phase	Preclinical
Structure Type	MOL
InChI Key	ZAOAKWGRHJIYTD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

306.4

MW (Da)

3.48

ALogP

HBA

HBD

70.9

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 8.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.4	8.4	4.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.0	8.0	10.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.8	7.76	15.8	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.2	7.07	63.1	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.94	6.62	114.0	2
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.4	6.4	398.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.8	5.8	1584.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	19.0	nM	7.72	Inhibition of GSK3-beta	21288717
Rho-associated protein kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	114.0	nM	6.94	Inhibition of Pim1	21288717
Rho-associated protein kinase 2	Ki	=	116.0	nM	6.94	Inhibition of Rock2	21288717
Cyclin-dependent kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

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