Compound Detail

CHEMBL1975903

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COc1ccccc1-c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1975903
Phase	Preclinical
Structure Type	MOL
InChI Key	SDTHQOXRWZXTJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

355.4

MW (Da)

3.30

ALogP

HBA

HBD

81.2

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H17N3O3S
MW	355.42
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-1.58

Activity Summary

Ki 26 meas. best 7.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 9 CHEMBL3116	Ki	7.5	7.5	31.6	1
Activin receptor type-1 CHEMBL5903	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.5	6.5	316.2	1
Aurora kinase A CHEMBL4722	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 ABL1 CHEMBL1862	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.3	6.3	501.2	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.1	6.1	794.3	1
Aurora kinase B CHEMBL2185	Ki	6.1	6.1	794.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	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
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	5.8	5.8	1584.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.6	5.6	2511.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.6	5.6	2511.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.6	5.6	2511.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	5.5	5.5	3162.3	1
Macrophage-stimulating protein receptor CHEMBL2689	Ki	5.4	5.4	3981.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.4	5.4	3981.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 9	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activin receptor type-1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	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...	-
Glycogen synthase kinase-3 beta	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	501.19	nM	6.3	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...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	1584.89	nM	5.8	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...	-
Fibroblast growth factor receptor 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine