Compound Detail

CHEMBL3911161

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COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(C)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3911161
Phase	Preclinical
Structure Type	MOL
InChI Key	XHTDBODTEOVGSP-PMACEKPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.6

MW (Da)

3.03

ALogP

HBA

HBD

146.7

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein phosphatase beta CHEMBL2706	IC50	9.0	9.0	1.0	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein phosphatase beta	IC50	=	1.0	nM	9.0	Inhibition of recombinant HPTPbeta (unknown origin) preincubated for 10 mins fol...	-
Receptor-type tyrosine-protein phosphatase beta	IC50	=	1.0	nM	9.0	HPTP Assay: HPTP-β inhibition can be tested by any method chosen by the formulat...	-
Receptor-type tyrosine-protein phosphatase beta	IC50	=	1.0	nM	9.0	Inhibitory Activity Assay: Non-limiting examples of the HPTP-β IC50 (μM) activit...	-
Receptor-type tyrosine-protein phosphatase beta	IC50	=	1.0	nM	9.0	Inhibitory Activity Assay: Non-limiting examples of the HPTPβ IC50 (μM) activity...	-
Receptor-type tyrosine-protein phosphatase beta	IC50	=	1.0	nM	9.0	Inhibitory Activity to HPTP-β: Non-limiting examples of the HPTP-β IC50(μM) acti...	-

Data from ChEMBL 36 via Core Engine