Compound Detail

CHEMBL1983348

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CCCCN(CCC#N)C(=O)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1983348
Phase	Preclinical
Structure Type	MOL
InChI Key	JJGSOVIZOMZMCS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

386.5

MW (Da)

4.26

ALogP

HBA

HBD

101.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H22N6O
MW	386.46
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.71

Activity Summary

Ki 50 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.7	7.7	19.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.6	7.6	25.1	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.2	7.2	63.1	1
Aurora kinase A CHEMBL4722	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.0	7.0	100.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.8	6.8	158.5	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.7	6.7	199.5	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.6	6.6	251.2	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.5	6.5	316.2	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.5	6.5	316.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.4	6.4	398.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.4	6.4	398.1	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.3	6.3	501.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.3	6.3	501.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.2	6.2	631.0	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.2	6.2	631.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.1	6.1	794.3	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	6.1	6.1	794.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.0	6.0	1000.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.0	6.0	1000.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.0	6.0	1000.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.0	6.0	1000.0	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.9	5.9	1258.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.9	5.9	1258.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.8	5.8	1584.9	1
NT-3 growth factor receptor CHEMBL5608	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.7	5.7	1995.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	5.7	5.7	1995.3	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	5.6	5.6	2511.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.6	5.6	2511.9	1
Tyrosine-protein kinase Lck CHEMBL258	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
Cyclin-dependent kinase 5	Ki	=	19.95	nM	7.7	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...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	316.23	nM	6.5	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...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine