Compound Detail

CHEMBL1991188

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COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1991188
Phase	Preclinical
Structure Type	MOL
InChI Key	PFCUZXCHLYIMTJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

380.4

MW (Da)

4.40

ALogP

HBA

HBD

60.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H21FN2O3
MW	380.42
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-1.11

Activity Summary

Ki 29 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	7.7	7.7	19.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.7	7.7	19.9	1
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.6	7.6	25.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.4	7.4	39.8	1
Protein kinase C delta type CHEMBL2996	Ki	7.2	7.2	63.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.0	7.0	100.0	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	7.0	7.0	100.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.9	6.9	125.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.7	6.7	199.5	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.6	6.6	251.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.1	6.1	794.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.0	6.0	1000.0	1
Protein kinase C gamma type CHEMBL2938	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.6	5.6	2511.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.4	5.4	3981.1	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.3	5.3	5011.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.2	5.2	6309.6	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	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...	-
cGMP-dependent protein kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cGMP-dependent protein kinase 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C delta type	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	125.89	nM	6.9	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...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Sgk2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein kinase C gamma type	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine