Compound Detail

CHEMBL2000029

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Cc1ccccc1-c1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2000029
Phase	Preclinical
Structure Type	MOL
InChI Key	GJOXRIYWDHESDF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

380.5

MW (Da)

4.43

ALogP

HBA

HBD

85.4

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H20N6
MW	380.46
Aromatic Rings	5
Heavy Atoms	29
NP-Likeness	-1.21

Activity Summary

Ki 39 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	8.5	8.485	3.2	2
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.4	8.4	4.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	8.1	8.1	7.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.1	8.1	7.9	1
Protein kinase C theta type CHEMBL3920	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.9	7.9	12.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.6	7.6	25.1	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.5	7.5	31.6	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.4	7.4	39.8	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.9	6.9	125.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.9	6.9	125.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.8	6.8	158.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.8	6.8	158.5	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.5	6.5	316.2	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.4	6.4	398.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.3	6.3	501.2	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.1	6.1	794.3	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	6.0	6.0	1000.0	1
Aurora kinase A CHEMBL4722	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.0	6.0	1000.0	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.9	5.9	1258.9	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	5.8	5.8	1584.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.8	5.8	1584.9	1
Aurora kinase B CHEMBL2185	Ki	5.8	5.8	1584.9	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.5	5.5	3162.3	1
Focal adhesion kinase 1 CHEMBL2695	Ki	5.5	5.5	3162.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	3.4	nM	8.47	Inhibition Assay: 11 data point. Cdc7 kinase assays were carried out in 25 mM HE...	-
Rho-associated protein kinase 1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	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 epsilon	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TBK1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine