Compound Detail

CHEMBL1999484

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CNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCNCC4)cc3)n2)s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1999484
Phase	Preclinical
Structure Type	MOL
InChI Key	GAKKPKBEHVIOLH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

381.5

MW (Da)

3.10

ALogP

HBA

HBD

78.0

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	C19H23N7S
MW	381.51
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.69

Activity Summary

Ki 58 meas. best 8.5

IC50 1 meas. best 6.66

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.5	8.5	3.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.1	8.1	7.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.8	7.8	15.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.7	7.7	19.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.5	7.5	31.6	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	7.5	7.5	31.6	1
Aurora kinase B CHEMBL2185	Ki	7.5	7.5	31.6	1
Activin receptor type-1 CHEMBL5903	Ki	7.4	7.4	39.8	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.4	7.4	39.8	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.3	7.3	50.1	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.3	7.3	50.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.3	7.3	50.1	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.2	7.2	63.1	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.2	7.2	63.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.2	7.2	63.1	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.2	7.2	63.1	1
Focal adhesion kinase 1 CHEMBL2695	Ki	7.1	7.1	79.4	1
Wee1-like protein kinase CHEMBL5491	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.1	7.1	79.4	1
Casein kinase I isoform alpha CHEMBL2793	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.1	7.1	79.4	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.1	7.1	79.4	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.0	7.0	100.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.0	7.0	100.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.0	7.0	100.0	1
Aurora kinase A CHEMBL4722	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.9	6.9	125.9	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.9	6.9	125.9	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.8	6.8	158.5	1
LIM domain kinase 1 CHEMBL3836	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase TBK1 CHEMBL5408	Ki	6.8	6.8	158.5	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	6.66	6.66	218.8	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.6	6.6	251.2	1
Inhibitor of nuclear factor kappa-B kinase subunit epsilon CHEMBL3529	Ki	6.6	6.6	251.2	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.6	6.6	251.2	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.5	6.5	316.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.5	6.5	316.2	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.3	6.3	501.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.3	6.3	501.2	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.1	6.1	794.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity protein kinase CLK4	Ki	=	3.162	nM	8.5	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...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activin receptor type-1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	39.81	nM	7.4	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 D3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
26741853	10.1016/j.ejmech.2015.12.023	Cyclin-dependent kinase 2/cyclin E1	1

Data from ChEMBL 36 via Core Engine