Compound Detail

CHEMBL1970217

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COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3C)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1970217
Phase	Preclinical
Structure Type	MOL
InChI Key	YPJJSXBVVGPFHA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

346.4

MW (Da)

4.56

ALogP

HBA

HBD

51.2

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H22N2O2
MW	346.43
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-1.04

Activity Summary

Ki 30 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.7	7.7	19.9	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	7.6	7.6	25.1	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.4	7.4	39.8	1
Protein kinase C delta type CHEMBL2996	Ki	7.4	7.4	39.8	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.7	6.7	199.5	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.6	6.6	251.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.3	6.3	501.2	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.2	6.2	631.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	6.2	6.2	631.0	1
Protein kinase C gamma type CHEMBL2938	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.1	6.1	794.3	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	6.0	6.0	1000.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.9	5.9	1258.9	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.7	5.7	1995.3	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.3	5.3	5011.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Rho-associated protein kinase 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-alpha serine/threonine-protein kinase	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C gamma type	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...	-
cGMP-dependent protein kinase 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
RAC-beta serine/threonine-protein kinase	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	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