Compound Detail

CHEMBL1995010

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Cc1ccc(S(=O)(=O)SCc2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1995010
Phase	Preclinical
Structure Type	MOL
InChI Key	AJHXMWXYVYOBQI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

278.4

MW (Da)

3.62

ALogP

HBA

HBD

34.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.5

Ki 2 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	6.66	6.66	217.6	1
Cholinesterase CHEMBL1914	IC50	6.5	6.5	318.5	1
Acetylcholinesterase CHEMBL220	Ki	6.41	6.41	389.7	1
Acetylcholinesterase CHEMBL220	IC50	6.29	6.29	517.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	217.6	nM	6.66	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Cholinesterase	IC50	=	318.5	nM	6.5	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Acetylcholinesterase	Ki	=	389.7	nM	6.41	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Acetylcholinesterase	IC50	=	517.4	nM	6.29	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