Compound Detail

CHEMBL1829864

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CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1829864
Phase	Preclinical
Structure Type	MOL
InChI Key	WHDNFPSXKYIUAR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

587.7

MW (Da)

5.54

ALogP

HBA

HBD

128.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H33N3O6S
MW	587.70
Aromatic Rings	4
Heavy Atoms	42
NP-Likeness	-1.24

Activity Summary

IC50 7 meas. best 5.37

Ki 3 meas. best 5.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein phosphatase S CHEMBL2396508	IC50	5.37	5.37	4300.0	2
Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807	IC50	5.32	5.32	4800.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	Ki	5.25	5.25	5660.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.21	5.21	6200.0	2
Signal transducer and activator of transcription 3 CHEMBL4026	IC50	4.61	4.61	24600.0	1
Signal transducer and activator of transcription 3 CHEMBL5402	IC50	4.61	4.61	24600.0	1
Signal transducer and activator of transcription 3 CHEMBL4026	Ki	4.39	4.39	41000.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein phosphatase S	IC50	=	4300.0	nM	5.37	Inhibition of human GST-tagged PTP-sigma D1D2 domain assessed as DiFMUP hydrolys...	-
Receptor-type tyrosine-protein phosphatase S	IC50	=	4300.0	nM	5.37	Inhibition of GST-tagged PTP-sigma (unknown origin) by plate reader analysis usi...	26396684
Tyrosine-protein phosphatase non-receptor type 2	IC50	=	4800.0	nM	5.32	Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrol...	-
Tyrosine-protein phosphatase non-receptor type 1	Ki	=	5660.0	nM	5.25	Competitive inhibition of GST-tagged PTP1B (unknown origin) by plate reader anal...	26396684
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	6200.0	nM	5.21	Inhibition of human GST-tagged PTP1B catalytic domain assessed as DiFMUP hydroly...	-
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	6200.0	nM	5.21	Inhibition of GST-tagged PTP1B (unknown origin) by plate reader analysis using D...	26396684
Signal transducer and activator of transcription 3	IC50	=	24600.0	nM	4.61	Inhibition of STAT3 in mouse NIH3T3/vSrc nuclear extract assessed as disruption ...	21788134
Signal transducer and activator of transcription 3	IC50	=	24600.0	nM	4.61	Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit...	-
Signal transducer and activator of transcription 3	Ki	=	41000.0	nM	4.39	Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 af...	21788134
Signal transducer and activator of transcription 3	Ki	=	41000.0	nM	4.39	Chromatin Immunoprecipitation (CHIP): ChIP assay was performed using EZ ChIP Kit...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1039/C3MD00011G	Tyrosine-protein phosphatase non-receptor type 1	3
-	10.1039/C3MD00011G	Unchecked	3
21788134	10.1016/j.bmcl.2011.06.056	Signal transducer and activator of transcription 3	2
-	10.1039/C3MD00011G	CHO	2
-	10.1039/C3MD00011G	Receptor-type tyrosine-protein phosphatase F	2
-	10.1039/C3MD00011G	Papain	2
-	10.1039/C3MD00011G	Dual specificity protein phosphatase 22	2
-	10.1039/C3MD00011G	Tyrosine-protein phosphatase non-receptor type 2	2
-	10.1039/C3MD00011G	Receptor-type tyrosine-protein phosphatase S	2
26396684	10.1021/acsmedchemlett.5b00171	Tyrosine-protein phosphatase non-receptor type 1	2
26396684	10.1021/acsmedchemlett.5b00171	Receptor-type tyrosine-protein phosphatase F	1
26396684	10.1021/acsmedchemlett.5b00171	Unchecked	1
26396684	10.1021/acsmedchemlett.5b00171	Dual specificity protein phosphatase 22	1
26396684	10.1021/acsmedchemlett.5b00171	Papain	1
26396684	10.1021/acsmedchemlett.5b00171	Receptor-type tyrosine-protein phosphatase S	1

Data from ChEMBL 36 via Core Engine