Compound Detail

CHEMBL2006765

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CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2006765
Phase	Preclinical
Structure Type	MOL
InChI Key	UJBJWYNPUOLFIZ-UHFFFAOYSA-N

Targets

111

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

392.4

MW (Da)

3.82

ALogP

HBA

HBD

94.7

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H19F3N6O
MW	392.39
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.60

Activity Summary

IC50 59 meas. best 8.1

Ki 52 meas. best 9.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	9.1	9.1	0.8	1
Tyrosine-protein kinase SYK CHEMBL2599	IC50	8.1	7.935	8.0	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	7.4	7.4	39.8	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	7.4	7.4	39.8	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	IC50	7.34	7.34	46.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	IC50	7.24	7.24	57.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.2	7.2	63.1	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.2	7.2	63.1	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.09	7.09	82.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	IC50	7.08	7.08	83.0	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	7.0	7.0	100.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	IC50	6.94	6.94	115.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.9	6.9	125.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	6.9	6.9	126.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	IC50	6.88	6.88	132.0	1
Focal adhesion kinase 1 CHEMBL2695	IC50	6.87	6.87	136.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	6.86	6.86	139.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.8	6.8	158.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.8	6.8	158.5	1
Hepatocyte growth factor-like protein CHEMBL6042	IC50	6.75	6.75	177.0	1
Aurora kinase B CHEMBL2185	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.7	6.7	199.5	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.7	6.7	199.5	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.7	6.7	199.5	1
Aurora kinase A CHEMBL4722	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK2 CHEMBL4225	IC50	6.68	6.68	211.0	1
Rho-associated protein kinase 2 CHEMBL2973	IC50	6.61	6.61	248.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.6	6.6	251.2	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	6.6	6.6	251.2	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.6	6.6	251.2	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	6.58	6.58	266.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.5	6.5	316.2	1
Leukocyte tyrosine kinase receptor CHEMBL5627	IC50	6.44	6.44	360.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	IC50	6.41	6.41	391.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.4	6.4	398.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.4	6.4	398.1	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 1 CHEMBL3231	IC50	6.38	6.38	413.0	1
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	6.36	6.36	433.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	0.7943	nM	9.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	IC50	=	8.0	nM	8.1	Inhibition of Syk (unknown origin) after 60 mins by TR-FRET assay	27789138
Dual specificity protein kinase CLK4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	IC50	=	17.0	nM	7.77	Inhibition of C-terminal His-tagged Syk catalytic domain (356 to 635 residues) (...	27789138
Tyrosine-protein kinase JAK2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PAK 4	IC50	=	46.0	nM	7.34	Inhibition of PAK4 kinase domain (unknown origin) after 60 mins by TR-FRET assay	27789138
Tyrosine-protein kinase JAK2	IC50	=	57.0	nM	7.24	Inhibition of JAK2 (unknown origin) after 60 mins by TR-FRET assay	27789138
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 1	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	IC50	=	82.0	nM	7.09	Inhibition of JNK1 (unknown origin) after 60 mins by TR-FRET assay	27789138
Ribosomal protein S6 kinase alpha-3	IC50	=	83.0	nM	7.08	Inhibition of RSK2 (unknown origin) after 60 mins by TR-FRET assay	27789138
Dual specificity protein kinase CLK2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage-stimulating protein receptor	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	IC50	=	115.0	nM	6.94	Inhibition of MAP4K2 (unknown origin) after 60 mins by TR-FRET assay	27789138

Literature References

PubMed	DOI	Target Context	# Activities
27789138	10.1016/j.bmcl.2016.09.077	Unchecked	2
27789138	10.1016/j.bmcl.2016.09.077	Tyrosine-protein kinase SYK	2
27789138	10.1016/j.bmcl.2016.09.077	Calcium/calmodulin-dependent protein kinase type II subunit alpha	1
27789138	10.1016/j.bmcl.2016.09.077	Death-associated protein kinase 3	1
27789138	10.1016/j.bmcl.2016.09.077	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
27789138	10.1016/j.bmcl.2016.09.077	Macrophage colony-stimulating factor 1 receptor	1
27789138	10.1016/j.bmcl.2016.09.077	Hepatocyte growth factor receptor	1
27789138	10.1016/j.bmcl.2016.09.077	Dual specificity protein kinase CLK2	1
27789138	10.1016/j.bmcl.2016.09.077	Casein kinase I isoform alpha	1
27789138	10.1016/j.bmcl.2016.09.077	Cyclin-dependent kinase 9	1
27789138	10.1016/j.bmcl.2016.09.077	Cyclin-dependent kinase 8	1
27789138	10.1016/j.bmcl.2016.09.077	Cyclin-dependent kinase 7	1
27789138	10.1016/j.bmcl.2016.09.077	Calcium/calmodulin-dependent protein kinase type 1D	1
27789138	10.1016/j.bmcl.2016.09.077	Tyrosine-protein kinase BTK	1
27789138	10.1016/j.bmcl.2016.09.077	Serine/threonine-protein kinase B-raf	1
27789138	10.1016/j.bmcl.2016.09.077	Aurora kinase B	1
27789138	10.1016/j.bmcl.2016.09.077	Aurora kinase A	1
27789138	10.1016/j.bmcl.2016.09.077	AMP-activated protein kinase, AMPK	1
27789138	10.1016/j.bmcl.2016.09.077	ALK tyrosine kinase receptor	1
27789138	10.1016/j.bmcl.2016.09.077	Activin receptor type-1	1

Data from ChEMBL 36 via Core Engine