Compound Detail

CHEMBL1999931

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O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1999931
Phase	Preclinical
Structure Type	MOL
InChI Key	UDFDIIVNIYWXDM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.4

MW (Da)

4.12

ALogP

HBA

HBD

88.5

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H18N6O
MW	394.44
Aromatic Rings	5
Heavy Atoms	30
NP-Likeness	-1.66

Activity Summary

Ki 99 meas. best 9.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	9.4	9.305	0.4	4
Casein kinase II subunit alpha CHEMBL3629	Ki	8.5	8.5	3.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	8.3	8.3	5.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	8.2	8.2	6.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	8.1	8.1	7.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	8.1	8.1	7.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	8.1	8.1	7.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	8.1	8.1	7.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	8.0	8.0	10.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	8.0	8.0	10.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.0	8.0	10.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.9	7.9	12.6	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.5	7.5	31.6	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.5	7.5	31.6	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.5	7.5	31.6	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.4	7.4	39.8	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.2	7.2	63.1	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.1	7.1	79.4	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	7.1	7.1	79.4	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
Protein kinase C gamma type CHEMBL2938	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.1	7.1	79.4	1
Aurora kinase B CHEMBL2185	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.9	6.9	125.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.8	6.8	158.5	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.8	6.8	158.5	1
Aurora kinase A CHEMBL4722	Ki	6.8	6.8	158.5	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.8	6.8	158.5	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.7	6.7	199.5	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	6.6	6.6	251.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.6	6.6	251.2	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.6	6.6	251.2	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.6	6.6	251.2	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.6	6.6	251.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cell division cycle 7-related protein kinase	Ki	=	0.4	nM	9.4	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-
Cell division cycle 7-related protein kinase	Ki	=	0.5012	nM	9.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	0.5012	nM	9.3	Inhibition of CDC7	24900482
Cell division cycle 7-related protein kinase	Ki	=	0.6	nM	9.22	Inhibition Assay: 11 data point. Cdc7 kinase assays were carried out in 25 mM HE...	-
Casein kinase II subunit alpha	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	5.012	nM	8.3	Inhibition of CDC2	24900482
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	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 4	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	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
24900482	10.1021/ml300012r	Cell division cycle 7-related protein kinase	1
24900482	10.1021/ml300012r	Cyclin-dependent kinase 1	1

Data from ChEMBL 36 via Core Engine