Compound Detail

CHEMBL1986970

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1986970
Phase	Preclinical
Structure Type	MOL
InChI Key	FDBPGAHVEGEARY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

390.4

MW (Da)

2.59

ALogP

HBA

HBD

88.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H22N6O2
MW	390.45
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-2.04

Activity Summary

Ki 36 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.5	7.5	31.6	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.3	7.3	50.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.0	7.0	100.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	7.0	7.0	100.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.9	6.9	125.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.9	6.9	125.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.8	6.8	158.5	1
Aurora kinase A CHEMBL4722	Ki	6.5	6.5	316.2	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.5	6.5	316.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.2	6.2	631.0	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.1	6.1	794.3	1
Aurora kinase B CHEMBL2185	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.0	6.0	1000.0	1
Protein kinase C delta type CHEMBL2996	Ki	5.9	5.9	1258.9	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	5.9	5.9	1258.9	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.5	5.5	3162.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.5	5.5	3162.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.4	5.4	3981.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.4	5.4	3981.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.1	5.1	7943.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 2	Ki	=	31.62	nM	7.5	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...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	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	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	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...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine