Compound Detail

CHEMBL4871975

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4871975
Phase	Preclinical
Structure Type	MOL
InChI Key	QEPADCWYAPMDGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

320.5

MW (Da)

4.74

ALogP

HBA

HBD

34.1

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.92

Ki 2 meas. best 7.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	IC50	7.92	7.92	11.9	1
Acetylcholinesterase CHEMBL220	Ki	7.59	7.59	25.6	1
Cholinesterase CHEMBL1914	Ki	7.42	7.42	37.9	1
Cholinesterase CHEMBL1914	IC50	7.07	7.07	84.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	IC50	=	11.9	nM	7.92	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Acetylcholinesterase	Ki	=	25.6	nM	7.59	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Cholinesterase	Ki	=	37.9	nM	7.42	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Cholinesterase	IC50	=	84.5	nM	7.07	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	3
33979775	10.1016/j.bmc.2021.116194	Cholinesterase	2

Data from ChEMBL 36 via Core Engine