Compound Detail

CHEMBL3427131

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3427131
Phase	Preclinical
Structure Type	MOL
InChI Key	OAMLACAIJYAFPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.5

MW (Da)

6.12

ALogP

HBA

HBD

72.8

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	6.0	6.0	1000.0	1
M-phase inducer phosphatase 2 CHEMBL4804	IC50	4.86	4.86	13700.0	1
Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	1000.0	nM	6.0	Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli ...	25938987
M-phase inducer phosphatase 2	IC50	=	13700.0	nM	4.86	Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain e...	25938987
Low molecular weight phosphotyrosine protein phosphatase	IC50	=	22000.0	nM	4.66	Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Esc...	25938987

PubMed	DOI	Target Context	# Activities
25938987	10.1016/j.ejmech.2015.04.036	Tyrosine-protein phosphatase non-receptor type 1	4
25938987	10.1016/j.ejmech.2015.04.036	Low molecular weight phosphotyrosine protein phosphatase	2
25938987	10.1016/j.ejmech.2015.04.036	M-phase inducer phosphatase 2	1
25938987	10.1016/j.ejmech.2015.04.036	No relevant target	1

Data from ChEMBL 36 via Core Engine