Compound Detail

CHEMBL1990254

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

NCC(NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990254
Phase	Preclinical
Structure Type	MOL
InChI Key	MLGGUGPIWDHBAI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

317.4

MW (Da)

3.18

ALogP

HBA

HBD

68.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H19N3O
MW	317.39
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-0.76

Activity Summary

Ki 94 meas. best 9.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	9.0	8.95	1.0	2
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	8.6	8.55	2.5	2
Rho-associated protein kinase 2 CHEMBL2973	Ki	8.5	8.5	3.2	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	8.4	8.3	4.0	2
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	8.1	8.1	7.9	2
Protein kinase C delta type CHEMBL2996	Ki	7.8	7.8	15.8	2
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.3	7.3	50.1	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.2	6.95	63.1	2
Protein kinase C theta type CHEMBL3920	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	7.1	6.85	79.4	2
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.1	6.65	79.4	2
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	7.1	7.05	79.4	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.9	6.9	125.9	2
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.9	6.75	125.9	2
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.8	6.55	158.5	2
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.8	6.8	158.5	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.7	6.5	199.5	2
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.6	6.5	251.2	2
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	6.6	6.5	251.2	2
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.6	6.5	251.2	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.5	6.5	316.2	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	6.5	6.45	316.2	2
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.5	6.3	316.2	2
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.4	6.1	398.1	2
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.4	6.2	398.1	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.3	6.2	501.2	2
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.3	6.25	501.2	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.2	6.1	631.0	2
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	6.1	5.85	794.3	2
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	6.1	5.85	794.3	2
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.1	6.05	794.3	2
Protein kinase C gamma type CHEMBL2938	Ki	6.0	5.85	1000.0	2
Casein kinase I isoform delta CHEMBL2828	Ki	6.0	5.7	1000.0	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.9	5.6	1258.9	2
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.9	5.85	1258.9	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.8	5.8	1584.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	5.8	5.8	1584.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.7	1584.9	2
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.8	5.8	1584.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.7	5.45	1995.3	2
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.6	5.4	2511.9	2
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.6	5.55	2511.9	2
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.5	5.35	3162.3	2
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.4	5.4	3981.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.4	5.4	3981.1	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent protein kinase 1	Ki	=	1.0	nM	9.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C theta type	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine