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Compound Detail

CHEMBL273139

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CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273139
Phase Preclinical
Structure Type MOL
InChI Key LGBYSBJDEXOENJ-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
2.89
ALogP
3
HBA
0
HBD
51.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H19F3O3S
MW 288.33
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.56

Activity Summary

IC50 11 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 IC50 8.27 8.01 5.4 2
Cocaine esterase
CHEMBL3180
 IC50 7.68 7.63 21.0 2
Unchecked
CHEMBL612545
 IC50 7.46 7.2067 35.0 3
Liver carboxylesterase
CHEMBL3383
 IC50 6.34 6.21 460.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 4.83 4.74 14800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 IC50 = 5.4 nM 8.27 Inhibition of human recombinant carboxylesterase 1 after 15 mins 18023188
Liver carboxylesterase 1 IC50 = 18.0 nM 7.75 Inhibition of human recombinant carboxylesterase 1 after 5 mins 18023188
Cocaine esterase IC50 = 21.0 nM 7.68 Inhibition of human recombinant carboxylesterase 2 after 15 mins 18023188
Cocaine esterase IC50 = 26.0 nM 7.58 Inhibition of human recombinant carboxylesterase 2 after 5 mins 18023188
Unchecked IC50 = 35.0 nM 7.46 Inhibition of rabbit liver carboxylesterase after 15 mins 18023188
Unchecked IC50 = 55.0 nM 7.26 Inhibition of rabbit liver carboxylesterase after 5 mins 18023188
Unchecked IC50 = 125.89 nM 6.9 Inhibition of juvenile hormone esterase 14604674
Liver carboxylesterase IC50 = 460.0 nM 6.34 Inhibition of pig liver carboxylesterase after 15 mins 18023188
Liver carboxylesterase IC50 = 830.0 nM 6.08 Inhibition of pig liver carboxylesterase after 5 mins 18023188
Fatty-acid amide hydrolase 1 IC50 = 14800.0 nM 4.83 Inhibition of human recombinant FAAH after 5 mins 18023188
Fatty-acid amide hydrolase 1 IC50 = 22500.0 nM 4.65 Inhibition of human recombinant FAAH after 15 mins 18023188

Literature References

PubMed DOI Target Context # Activities
18023188 10.1016/j.bmc.2007.10.081 Unchecked 2
18023188 10.1016/j.bmc.2007.10.081 Cocaine esterase 2
18023188 10.1016/j.bmc.2007.10.081 Liver carboxylesterase 1 2
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