Compound Detail

CHEMBL131320

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Cc1ccc(-c2nc(SCC(F)(F)F)n(C(=O)N(C)C)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL131320
Phase	Preclinical
Structure Type	MOL
InChI Key	MYAOJPWDGLEXIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

3.44

ALogP

HBA

HBD

51.0

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Hormone-sensitive lipase CHEMBL5582	IC50	7.97	7.97	10.6	1
Acetylcholinesterase CHEMBL220	IC50	6.7	6.7	200.0	1
Cholinesterase CHEMBL1914	IC50	6.34	6.34	460.0	1
Hormone-sensitive lipase CHEMBL3590	IC50	6.22	6.22	600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Hormone-sensitive lipase	IC50	=	10.59	nM	7.97	Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay	18808096
Acetylcholinesterase	IC50	=	200.0	nM	6.7	Inhibitory concentration against acetylcholinesterase	14711311
Cholinesterase	IC50	=	460.0	nM	6.34	Inhibitory concentration against butyrylcholinesterase.	14711311
Hormone-sensitive lipase	IC50	=	600.0	nM	6.22	Inhibition of hormone sensitive lipase (HSL).	14711311

PubMed	DOI	Target Context	# Activities
14711311	10.1021/jm031004s	Hormone-sensitive lipase	1
14711311	10.1021/jm031004s	Cholinesterase	1
14711311	10.1021/jm031004s	Acetylcholinesterase	1
18808096	10.1021/jm800718k	Hormone-sensitive lipase	1

Data from ChEMBL 36 via Core Engine