Compound Detail

CHEMBL1996111

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996111
Phase	Preclinical
Structure Type	MOL
InChI Key	MIYRKQLKDQNUKZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

346.4

MW (Da)

2.57

ALogP

HBA

HBD

79.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H18N6O
MW	346.39
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.97

Activity Summary

Ki 44 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	8.0	8.0	10.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.4	7.4	39.8	1
Aurora kinase A CHEMBL4722	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.7	6.7	199.5	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.7	6.7	199.5	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.6	6.6	251.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.5	6.5	316.2	1
Aurora kinase B CHEMBL2185	Ki	6.3	6.3	501.2	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.2	6.2	631.0	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.2	6.195	631.0	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.2	6.2	631.0	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.2	6.2	631.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.0	6.0	1000.0	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.0	6.0	1000.0	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	5.9	5.9	1258.9	1
Protein kinase C delta type CHEMBL2996	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.8	5.8	1584.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.5	5.5	3162.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.4	5.4	3981.1	1
Protein kinase C gamma type CHEMBL2938	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.3	5.3	5011.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.2	5.2	6309.6	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	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	=	10.0	nM	8.0	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...	-
Aurora kinase A	Ki	=	158.49	nM	6.8	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 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	501.19	nM	6.3	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...	-
Cyclin-dependent kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	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	=	640.0	nM	6.19	Inhibition Assay: 6 data point. Cdc7 kinase assays were carried out in 25 mM HEP...	-

Data from ChEMBL 36 via Core Engine