Compound Detail

CHEMBL2005899

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CC(=O)N(c1ccncc1)c1c(NC(C)C(C)(C)C)c(=O)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2005899
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPVLRSVLOWVDJC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

315.4

MW (Da)

2.21

ALogP

HBA

HBD

79.4

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H21N3O3
MW	315.37
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-0.70

Activity Summary

Ki 25 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Death-associated protein kinase 3 CHEMBL2468	Ki	7.4	7.4	39.8	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.4	7.4	39.8	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.8	6.8	158.5	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.4	6.4	398.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.3	6.3	501.2	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.2	6.2	631.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.1	6.1	794.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.0	6.0	1000.0	1
Protein kinase C zeta type CHEMBL3438	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.8	5.8	1584.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.6	5.6	2511.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.3	5.3	5011.9	1
Aurora kinase B CHEMBL2185	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.3	5.3	5011.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.2	5.2	6309.6	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Death-associated protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C zeta type	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine