Compound Detail

CHEMBL4860610

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4860610
Phase	Preclinical
Structure Type	MOL
InChI Key	QHMDDZOOLIQIDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

362.4

MW (Da)

4.52

ALogP

HBA

HBD

43.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.27

Ki 2 meas. best 7.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cholinesterase CHEMBL1914	Ki	7.76	7.76	17.5	1
Cholinesterase CHEMBL1914	IC50	7.27	7.27	53.3	1
Acetylcholinesterase CHEMBL220	IC50	6.89	6.89	129.4	1
Acetylcholinesterase CHEMBL220	Ki	6.7	6.7	198.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cholinesterase	Ki	=	17.5	nM	7.76	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Cholinesterase	IC50	=	53.3	nM	7.27	Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate pre...	33979775
Acetylcholinesterase	IC50	=	129.4	nM	6.89	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate...	33979775
Acetylcholinesterase	Ki	=	198.2	nM	6.7	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