Compound Detail

CHEMBL1979252

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O=c1c(NCc2cccc(C(F)(F)F)c2)c(Nc2ccncc2)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1979252
Phase	Preclinical
Structure Type	MOL
InChI Key	GQHMZZXJWGPHDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

347.3

MW (Da)

3.05

ALogP

HBA

HBD

71.1

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	C17H12F3N3O2
MW	347.30
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.33

Activity Summary

Ki 30 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cGMP-dependent protein kinase 1 CHEMBL4273	Ki	7.5	7.5	31.6	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	7.1	7.1	79.4	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	7.0	7.0	100.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.8	6.8	158.5	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.6	6.6	251.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.6	6.6	251.2	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.3	6.3	501.2	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.3	6.3	501.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.3	6.3	501.2	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	6.2	6.2	631.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.2	6.2	631.0	1
cGMP-dependent protein kinase 2 CHEMBL2896	Ki	6.1	6.1	794.3	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.0	6.0	1000.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.0	6.0	1000.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.9	5.9	1258.9	1
Aurora kinase B CHEMBL2185	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.8	5.8	1584.9	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.7	5.7	1995.3	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.6	5.6	2511.9	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.5	5.5	3162.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
cGMP-dependent protein kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 1	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	158.49	nM	6.8	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...	-
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...	-
Dual specificity protein kinase CLK4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	501.19	nM	6.3	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...	-
Serine/threonine-protein kinase Chk2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein 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	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine