Compound Detail

CHEMBL243298

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O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(F)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL243298
Phase	Preclinical
Structure Type	MOL
InChI Key	DTMZXHDQZQLTHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

324.3

MW (Da)

3.80

ALogP

HBA

HBD

87.1

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H13FN4O2
MW	324.32
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.55

Activity Summary

Ki 22 meas. best 8.2

IC50 4 meas. best 7.55

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	8.2	8.2	6.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.55	7.4875	28.0	4
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.5	7.5	31.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.1	7.1	79.4	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.0	7.0	100.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.7	6.7	199.5	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.6	6.6	251.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.5	6.5	316.2	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.3	6.3	501.2	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.1	6.1	794.3	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	5.9	5.9	1258.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.9	5.9	1258.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Homeodomain-interacting protein kinase 2	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	IC50	=	28.0	nM	7.55	Inhibition of JNK1 expressed in Escherichia coli or baculovirus-infected insect ...	21699136
Mitogen-activated protein kinase 8	IC50	=	28.0	nM	7.55	Inhibition of JNK1alpha1 (unknown origin)	26704265
Mitogen-activated protein kinase 8	IC50	=	28.0	nM	7.55	Inhibition at human JNK1 at 1uM	17107797
Serine/threonine-protein kinase 17A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	IC50	=	50.0	nM	7.3	Inhibition of JNK1 (unknown origin)	26704265
Dual specificity protein kinase CLK4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	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	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
26704265	10.1016/j.bmcl.2015.11.099	Mitogen-activated protein kinase 8	4
17107797	10.1016/j.bmcl.2006.10.093	Mitogen-activated protein kinase 8	1
21699136	10.1021/jm200349b	Mitogen-activated protein kinase 8	1
26704265	10.1016/j.bmcl.2015.11.099	HEK293	1

Data from ChEMBL 36 via Core Engine