Compound Detail

CHEMBL1977223

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1977223
Phase	Preclinical
Structure Type	MOL
InChI Key	RVSKJUNTDGBSSS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

360.4

MW (Da)

3.61

ALogP

HBA

HBD

88.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H20N6O
MW	360.42
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.75

Activity Summary

Ki 53 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.6	8.6	2.5	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	8.5	8.5	3.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	8.4	8.4	4.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	8.2	8.2	6.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.9	7.9	12.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.7	7.7	19.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	7.7	7.7	19.9	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.4	7.4	39.8	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.24	7.22	58.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.2	7.2	63.1	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	7.1	7.1	79.4	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.9	6.9	125.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.8	6.8	158.5	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.2	6.2	631.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.0	6.0	1000.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.9	5.9	1258.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.9	5.9	1258.9	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	5.9	5.9	1258.9	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.7	5.7	1995.3	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
Protein kinase C gamma type CHEMBL2938	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.5	5.5	3162.3	1
Protein kinase C delta type CHEMBL2996	Ki	5.5	5.5	3162.3	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.3	5.3	5011.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.3	5.3	5011.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.3	5.3	5011.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.2	5.2	6309.6	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	58.0	nM	7.24	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-
Dual specificity protein kinase CLK2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 12	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 13	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine