Compound Detail

CHEMBL2004025

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COCOc1cccc(OCOC)c1-c1ccc(NS(C)(=O)=O)cc1C(=O)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2004025
Phase	Preclinical
Structure Type	MOL
InChI Key	YYPKOMNJRZRWIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

425.5

MW (Da)

2.48

ALogP

HBA

HBD

109.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H23NO8S
MW	425.46
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-0.50

Activity Summary

Ki 44 meas. best 6.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.8	6.8	158.5	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.7	6.7	199.5	1
LIM domain kinase 1 CHEMBL3836	Ki	6.7	6.7	199.5	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	Ki	6.4	6.4	398.1	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.4	6.4	398.1	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.3	6.3	501.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.2	6.2	631.0	1
Calcium/calmodulin-dependent protein kinase type 1D CHEMBL5073	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.2	6.2	631.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.2	6.2	631.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.2	6.2	631.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.2	6.2	631.0	1
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	6.2	6.2	631.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	6.2	6.2	631.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.1	6.1	794.3	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.1	6.1	794.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.0	6.0	1000.0	1
Calcium/calmodulin-dependent protein kinase type II subunit alpha CHEMBL4147	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.9	5.9	1258.9	1
Protein kinase C theta type CHEMBL3920	Ki	5.9	5.9	1258.9	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.9	5.9	1258.9	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.8	5.8	1584.9	1
G protein-coupled receptor kinase 5 CHEMBL5678	Ki	5.8	5.8	1584.9	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	5.8	5.8	1584.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.8	5.8	1584.9	1
Aurora kinase B CHEMBL2185	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 7 CHEMBL3055	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	5.7	5.7	1995.3	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	5.7	5.7	1995.3	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.5	5.5	3162.3	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase pim-1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	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...	-
Dual specificity protein kinase CLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1D	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity mitogen-activated protein kinase kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leukocyte tyrosine kinase receptor	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine