Compound Detail

CHEMBL2005828

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Cc1ccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2005828
Phase	Preclinical
Structure Type	MOL
InChI Key	MFMXAWQGPQXDRJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

359.4

MW (Da)

4.42

ALogP

HBA

HBD

106.1

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H17N5O2
MW	359.39
Aromatic Rings	4
Heavy Atoms	27
NP-Likeness	-0.74

Activity Summary

Ki 55 meas. best 8.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.8	8.8	1.6	1
Aurora kinase B CHEMBL2185	Ki	8.0	8.0	10.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	8.0	8.0	10.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.7	7.7	19.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.6	7.6	25.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.5	7.5	31.6	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.4	7.4	39.8	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.3	7.3	50.1	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.0	7.0	100.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.8	6.8	158.5	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.4	6.4	398.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.3	6.3	501.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.3	6.3	501.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.2	6.2	631.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.1	6.1	794.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.0	6.0	1000.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.8	5.8	1584.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 19 CHEMBL6002	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.7	5.7	1995.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.6	5.6	2511.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.5	5.5	3162.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.5	5.5	3162.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine