Compound Detail

CHEMBL396523

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O=C(O)c1ccccc1Nc1ccnc(Nc2ccc3[nH]ncc3c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL396523
Phase	Preclinical
Structure Type	MOL
InChI Key	GCBJDOWIQHMCMR-UHFFFAOYSA-N

100

Targets

101

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

346.4

MW (Da)

3.54

ALogP

HBA

HBD

115.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H14N6O2
MW	346.35
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.60

Activity Summary

Ki 100 meas. best 8.6

IC50 1 meas. best 7.26

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	8.6	8.6	2.5	1
Aurora kinase B CHEMBL2185	Ki	8.4	8.4	4.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	8.4	8.4	4.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	8.3	8.3	5.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	8.3	8.3	5.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.1	8.1	7.9	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	8.0	8.0	10.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.9	7.9	12.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.9	7.9	12.6	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.8	7.8	15.8	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.7	7.7	19.9	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	7.6	7.6	25.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.5	7.5	31.6	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.4	7.4	39.8	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	7.4	7.4	39.8	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	7.3	7.3	50.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	7.26	7.26	55.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.2	7.2	63.1	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.1	7.1	79.4	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.1	7.1	79.4	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	7.1	7.1	79.4	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.0	7.0	100.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.0	7.0	100.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	7.0	7.0	100.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.9	6.9	125.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.8	6.8	158.5	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.8	6.8	158.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.8	6.8	158.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fes/Fps	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17107797	10.1016/j.bmcl.2006.10.093	Mitogen-activated protein kinase 8	1

Data from ChEMBL 36 via Core Engine