Compound Detail

CHEMBL1984586

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Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1984586
Phase	Preclinical
Structure Type	MOL
InChI Key	ISVHLTLEHRZKJC-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	-1.14

Activity Summary

Ki 41 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.3	8.3	5.0	1
Aurora kinase B CHEMBL2185	Ki	7.8	7.8	15.8	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.6	7.6	25.1	1
Aurora kinase A CHEMBL4722	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.6	6.6	251.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.5	6.5	316.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.3	6.3	501.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.1	6.1	794.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.0	6.0	1000.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	5.9	5.9	1258.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.8	5.8	1584.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.7	5.7	1995.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	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 alpha CHEMBL2793	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.7	5.7	1995.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.5	5.5	3162.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.5	5.5	3162.3	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.4	5.4	3981.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.3	5.3	5011.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.3	5.3	5011.9	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	15.85	nM	7.8	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...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	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...	-
Homeodomain-interacting protein kinase 2	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	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...	-
STE20-like serine/threonine-protein kinase	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