Compound Detail

CHEMBL4858117

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Cc1ccc(S(=O)(=O)SCc2ccc(C#N)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4858117
Phase	Preclinical
Structure Type	MOL
InChI Key	OSHWRYVCOZUYMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.4

MW (Da)

3.49

ALogP

HBA

HBD

57.9

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.71

Ki 2 meas. best 6.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	Ki	6.78	6.78	165.5	1
Acetylcholinesterase CHEMBL220	IC50	6.71	6.71	195.7	1
Cholinesterase CHEMBL1914	Ki	6.7	6.7	201.2	1
Cholinesterase CHEMBL1914	IC50	6.69	6.69	202.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	165.5	nM	6.78	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Acetylcholinesterase	IC50	=	195.7	nM	6.71	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Cholinesterase	Ki	=	201.2	nM	6.7	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Cholinesterase	IC50	=	202.5	nM	6.69	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	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