Compound Detail

CHEMBL272075

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CCCCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL272075
Phase	Preclinical
Structure Type	MOL
InChI Key	QTDVUUSBCIIYIV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

316.4

MW (Da)

3.67

ALogP

HBA

HBD

51.2

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Liver carboxylesterase CHEMBL3383	IC50	7.55	7.375	28.0	2
Unchecked CHEMBL612545	IC50	7.36	7.36	43.6	1
Fatty-acid amide hydrolase 1 CHEMBL2243	IC50	5.66	5.59	2200.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Liver carboxylesterase	IC50	=	28.0	nM	7.55	Inhibition of pig liver carboxylesterase after 15 mins	18023188
Unchecked	IC50	=	43.65	nM	7.36	Inhibition of juvenile hormone esterase	14604674
Liver carboxylesterase	IC50	=	63.0	nM	7.2	Inhibition of pig liver carboxylesterase after 5 mins	18023188
Fatty-acid amide hydrolase 1	IC50	=	2200.0	nM	5.66	Inhibition of human recombinant FAAH after 5 mins	18023188
Fatty-acid amide hydrolase 1	IC50	=	3000.0	nM	5.52	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