Compound Detail

CHEMBL1990904

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Fc1ccc(-c2nc3cnccn3c2-c2ccnc(NCC3CC3)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1990904
Phase	Preclinical
Structure Type	MOL
InChI Key	FGWOKLCRQJXPPQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

360.4

MW (Da)

3.81

ALogP

HBA

HBD

68.0

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H17FN6
MW	360.40
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-1.63

Activity Summary

Ki 22 meas. best 8.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase I isoform delta CHEMBL2828	Ki	8.1	8.1	7.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.3	7.3	50.1	1
Casein kinase I isoform alpha CHEMBL2793	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.3	6.3	501.2	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.1	6.1	794.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.6	5.6	2511.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.6	5.6	2511.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.4	5.4	3981.1	1
Protein kinase C gamma type CHEMBL2938	Ki	5.2	5.2	6309.6	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase I isoform delta	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine