Compound Detail

CHEMBL4845755

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Cc1ccc(S(=O)(=O)SCc2ccc(F)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4845755
Phase	Preclinical
Structure Type	MOL
InChI Key	HSNCNCRRNWZNDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.4

MW (Da)

3.76

ALogP

HBA

HBD

34.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.52

Ki 2 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	6.68	6.68	207.6	1
Cholinesterase CHEMBL1914	IC50	6.52	6.52	302.7	1
Acetylcholinesterase CHEMBL220	IC50	6.5	6.5	312.5	1
Acetylcholinesterase CHEMBL220	Ki	6.49	6.49	326.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	207.6	nM	6.68	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Cholinesterase	IC50	=	302.7	nM	6.52	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Acetylcholinesterase	IC50	=	312.5	nM	6.5	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Acetylcholinesterase	Ki	=	326.9	nM	6.49	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775

PubMed	DOI	Target Context	# Activities
33979775	10.1016/j.bmc.2021.116194	Acetylcholinesterase	2
33979775	10.1016/j.bmc.2021.116194	Cholinesterase	2

Data from ChEMBL 36 via Core Engine