Compound Detail

CHEMBL573102

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C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL573102
Phase	Preclinical
Structure Type	MOL
InChI Key	HIWROFGCKQGFKO-PHIMTYICSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

287.8

MW (Da)

3.29

ALogP

HBA

HBD

37.4

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL4078	IC50	6.51	6.51	312.0	1
Acetylcholinesterase CHEMBL220	IC50	6.5	6.5	318.0	1
Acetylcholinesterase CHEMBL3199	IC50	6.49	6.49	325.0	1
Gamma-secretase CHEMBL2094135	IC50	6.0	6.0	1004.0	1
Unchecked CHEMBL612545	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	312.0	nM	6.51	Inhibition of electric eel AChE by Ellman's method	19493592
Acetylcholinesterase	IC50	=	318.0	nM	6.5	Inhibition of human serum AChE by Ellman's assay	19493592
Acetylcholinesterase	IC50	=	325.0	nM	6.49	Inhibition of Wistar rat brain homogenate AChE by Ellman's assay	19493592
Gamma-secretase	IC50	=	1004.0	nM	6.0	Inhibition of gamma-secretase-mediated APP cleavage in human IMR-32 cells assess...	20207136
Unchecked	IC50	=	1700.0	nM	5.77	Inhibition of gamma-secretase	20206516

PubMed	DOI	Target Context	# Activities
19493592	10.1016/j.ejmech.2009.04.042	Rattus norvegicus	4
19493592	10.1016/j.ejmech.2009.04.042	Acetylcholinesterase	3
20207136	10.1016/j.bmcl.2010.02.039	Gamma-secretase	1
20206516	10.1016/j.bmcl.2010.02.050	Unchecked	1

Data from ChEMBL 36 via Core Engine