Compound Detail

CHEMBL3427124

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CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COS(C)(=O)=O)OC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3427124
Phase	Preclinical
Structure Type	MOL
InChI Key	JEBZNTXSZSEATC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.6

MW (Da)

4.75

ALogP

HBA

HBD

107.0

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	6.4	6.4	400.0	1
Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903	IC50	5.48	5.48	3300.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	5.1	5.1	8000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	400.0	nM	6.4	Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli ...	25938987
Low molecular weight phosphotyrosine protein phosphatase	IC50	=	3300.0	nM	5.48	Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Esc...	25938987
M-phase inducer phosphatase 2	IC50	=	8000.0	nM	5.1	Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain e...	25938987

PubMed	DOI	Target Context	# Activities
25938987	10.1016/j.ejmech.2015.04.036	Tyrosine-protein phosphatase non-receptor type 1	1
25938987	10.1016/j.ejmech.2015.04.036	M-phase inducer phosphatase 2	1
25938987	10.1016/j.ejmech.2015.04.036	Low molecular weight phosphotyrosine protein phosphatase	1

Data from ChEMBL 36 via Core Engine