Compound Detail

CHEMBL1969561

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CC(C)N(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1969561
Phase	Preclinical
Structure Type	MOL
InChI Key	UPPGGRZNGRFDAU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

374.4

MW (Da)

3.35

ALogP

HBA

HBD

79.7

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H22N6O
MW	374.45
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-1.88

Activity Summary

Ki 39 meas. best 7.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.9	7.9	12.6	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.8	7.8	15.8	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.5	7.5	31.6	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.4	7.4	39.8	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.1	7.1	79.4	1
Aurora kinase A CHEMBL4722	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.0	7.0	100.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.0	7.0	100.0	1
Aurora kinase B CHEMBL2185	Ki	6.9	6.9	125.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.8	6.8	158.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.7	6.7	199.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.6	6.6	251.2	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.6	6.6	251.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.5	6.5	316.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.5	6.5	316.2	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.33	6.315	473.0	2
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.2	6.2	631.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.8	5.8	1584.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.8	5.8	1584.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.7	5.7	1995.3	1
Protein kinase C gamma type CHEMBL2938	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.5	5.5	3162.3	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
LIM domain kinase 1 CHEMBL3836	Ki	5.4	5.4	3981.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.3	5.3	5011.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.2	5.2	6309.6	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.1	5.1	7943.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	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...	-
Cyclin-dependent kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	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...	-
Cell division cycle 7-related protein kinase	Ki	=	473.0	nM	6.33	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-
Cell division cycle 7-related protein kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine