Compound Detail

CHEMBL1988163

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NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1988163
Phase	Preclinical
Structure Type	MOL
InChI Key	YEHCNYAQEBQCCS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

365.4

MW (Da)

2.81

ALogP

HBA

HBD

102.9

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H15N5O2S
MW	365.42
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.76

Activity Summary

Ki 98 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	Ki	8.6	8.6	2.5	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	8.3	8.3	5.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.3	8.3	5.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.9	7.9	12.6	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	7.8	7.8	15.8	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.8	7.8	15.8	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.8	7.8	15.8	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	7.7	7.7	19.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	7.6	7.6	25.1	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.6	7.6	25.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.6	7.6	25.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.6	7.6	25.1	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.5	7.5	31.6	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.4	7.4	39.8	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.4	7.4	39.8	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.4	7.4	39.8	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	7.4	7.4	39.8	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.3	7.3	50.1	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.3	7.3	50.1	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.3	7.3	50.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	7.2	7.2	63.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.1	7.1	79.4	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.0	7.0	100.0	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.0	7.0	100.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.0	7.0	100.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.0	7.0	100.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.9	6.9	125.9	1
Insulin receptor CHEMBL1981	Ki	6.9	6.9	125.9	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.9	6.9	125.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.9	6.9	125.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.8	6.8	158.5	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.7	6.7	199.5	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fes/Fps	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Interleukin-1 receptor-associated kinase 1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine