Compound Detail

CHEMBL1973720

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NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1973720
Phase	Preclinical
Structure Type	MOL
InChI Key	WDARYLSSWBWVCU-UHFFFAOYSA-N

Targets

122

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

342.8

MW (Da)

3.36

ALogP

HBA

HBD

92.5

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H19ClN6
MW	342.83
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.13

Activity Summary

Ki 122 meas. best 9.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.5	9.5	0.3	2
Protein kinase C theta type CHEMBL3920	Ki	9.1	9.1	0.8	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	9.0	9.0	1.0	2
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.9	8.9	1.3	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	8.7	8.7	2.0	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	8.7	8.7	2.0	2
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	8.5	8.5	3.2	2
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.5	8.5	3.2	2
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.5	8.5	3.2	2
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	8.3	8.3	5.0	2
Cyclin-dependent kinase 8 CHEMBL5719	Ki	8.3	8.3	5.0	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.2	8.2	6.3	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	8.1	8.1	7.9	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	8.1	8.1	7.9	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.9	7.9	12.6	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	7.8	7.8	15.8	2
Casein kinase I isoform alpha CHEMBL2793	Ki	7.8	7.8	15.8	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.7	7.7	19.9	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	7.7	7.7	19.9	2
Misshapen-like kinase 1 CHEMBL5518	Ki	7.7	7.7	19.9	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.6	7.6	25.1	2
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.5	7.5	31.6	2
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.5	7.5	31.6	2
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	7.5	7.5	31.6	2
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.4	7.4	39.8	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.4	7.4	39.8	2
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.4	7.4	39.8	2
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.3	7.3	50.1	2
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.3	7.3	50.1	2
Death-associated protein kinase 3 CHEMBL2468	Ki	7.3	7.3	50.1	2
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.2	7.2	63.1	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.2	7.2	63.1	2
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.1	7.1	79.4	2
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.9	6.9	125.9	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.9	6.9	125.9	2
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.9	6.9	125.9	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.8	6.8	158.5	2
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	6.7	6.7	199.5	2
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.6	6.6	251.2	2
Aurora kinase B CHEMBL2185	Ki	6.6	6.6	251.2	2
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.4	6.4	398.1	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.4	6.4	398.1	2
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.3	6.3	501.2	2
Activin receptor type-1 CHEMBL5903	Ki	6.2	6.2	631.0	2
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	6.2	6.2	631.0	2
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.2	6.2	631.0	2
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.1	6.1	794.3	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.1	6.1	794.3	2
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.1	6.1	794.3	2
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.9	5.9	1258.9	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	0.3162	nM	9.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine