Compound Detail

CHEMBL2005936

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CCCC(=O)Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccccc3)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2005936
Phase	Preclinical
Structure Type	MOL
InChI Key	ZRQXCQXWTLVASO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

436.5

MW (Da)

5.28

ALogP

HBA

HBD

88.5

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H24N6O
MW	436.52
Aromatic Rings	5
Heavy Atoms	33
NP-Likeness	-1.40

Activity Summary

Ki 63 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.5	8.5	3.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	8.4	8.4	4.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.2	8.2	6.3	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.9	7.895	12.6	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.4	7.4	39.8	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.3	7.3	50.1	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.3	7.3	50.1	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.2	7.2	63.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.2	7.2	63.1	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	7.1	7.1	79.4	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.0	7.0	100.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.0	7.0	100.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.6	6.6	251.2	1
Aurora kinase B CHEMBL2185	Ki	6.6	6.6	251.2	1
PAS domain-containing serine/threonine-protein kinase CHEMBL6054	Ki	6.5	6.5	316.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.4	6.4	398.1	1
Aurora kinase A CHEMBL4722	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.4	6.4	398.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.3	6.3	501.2	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.2	6.2	631.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.1	6.1	794.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.1	6.1	794.3	1
Protein kinase C delta type CHEMBL2996	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	6.0	6.0	1000.0	1
Protein kinase C gamma type CHEMBL2938	Ki	5.9	5.9	1258.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	5.9	5.9	1258.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.8	5.8	1584.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.8	5.8	1584.9	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.6	5.6	2511.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	3.162	nM	8.5	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...	-
Dual specificity protein kinase CLK4	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	13.0	nM	7.89	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-
Rho-associated protein kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
PAS domain-containing serine/threonine-protein kinase	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	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