Compound Detail

CHEMBL257071

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CCCCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257071
Phase	Preclinical
Structure Type	MOL
InChI Key	JUVLUOYDHJEJIQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

4.45

ALogP

HBA

HBD

51.2

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Liver carboxylesterase CHEMBL3383	IC50	7.43	7.385	37.0	2
Unchecked CHEMBL612545	IC50	7.21	7.21	61.7	1
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	6.6	6.575	250.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Liver carboxylesterase	IC50	=	37.0	nM	7.43	Inhibition of pig liver carboxylesterase after 5 mins	18023188
Liver carboxylesterase	IC50	=	46.0	nM	7.34	Inhibition of pig liver carboxylesterase after 15 mins	18023188
Unchecked	IC50	=	61.66	nM	7.21	Inhibition of juvenile hormone esterase	14604674
Fatty-acid amide hydrolase 1	IC50	=	250.0	nM	6.6	Inhibition of human recombinant FAAH after 5 mins	18023188
Fatty-acid amide hydrolase 1	IC50	=	280.0	nM	6.55	Inhibition of human recombinant FAAH after 15 mins	18023188

PubMed	DOI	Target Context	# Activities
18023188	10.1016/j.bmc.2007.10.081	Liver carboxylesterase	2
18023188	10.1016/j.bmc.2007.10.081	Fatty-acid amide hydrolase 1	2
14604674	10.1016/j.bmc.2003.08.023	Unchecked	1

Data from ChEMBL 36 via Core Engine