Compound Detail

CHEMBL4863431

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4863431
Phase	Preclinical
Structure Type	MOL
InChI Key	CBQWJVRTMNAWFV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.8

MW (Da)

4.27

ALogP

HBA

HBD

34.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.5

Ki 2 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	6.7	6.7	198.7	1
Cholinesterase CHEMBL1914	IC50	6.5	6.5	314.5	1
Acetylcholinesterase CHEMBL220	IC50	6.32	6.32	478.2	1
Acetylcholinesterase CHEMBL220	Ki	6.15	6.15	714.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	198.7	nM	6.7	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Cholinesterase	IC50	=	314.5	nM	6.5	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Acetylcholinesterase	IC50	=	478.2	nM	6.32	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Acetylcholinesterase	Ki	=	714.4	nM	6.15	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