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Compound Detail

CHEMBL270373

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CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270373
Phase Preclinical
Structure Type MOL
InChI Key WVDSELHSQAACKS-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.23
ALogP
2
HBA
0
HBD
40.1
PSA (Ų)
0.48
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 C11H19F3O2S
MW 272.33
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.03

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.3 7.8233 5.0 3
Liver carboxylesterase 1
CHEMBL2265
 IC50 8.26 7.89 5.5 2
Cocaine esterase
CHEMBL3180
 IC50 8.13 8.045 7.4 2
Liver carboxylesterase
CHEMBL3383
 IC50 7.64 7.17 23.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.19 5.025 6500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.0 nM 8.3 Inhibition of rabbit liver carboxylesterase after 15 mins 18023188
Liver carboxylesterase 1 IC50 = 5.5 nM 8.26 Inhibition of human recombinant carboxylesterase 1 after 15 mins 18023188
Cocaine esterase IC50 = 7.4 nM 8.13 Inhibition of human recombinant carboxylesterase 2 after 15 mins 18023188
Cocaine esterase IC50 = 11.0 nM 7.96 Inhibition of human recombinant carboxylesterase 2 after 5 mins 18023188
Unchecked IC50 = 16.0 nM 7.8 Inhibition of rabbit liver carboxylesterase after 5 mins 18023188
Liver carboxylesterase IC50 = 23.0 nM 7.64 Inhibition of pig liver carboxylesterase after 15 mins 18023188
Liver carboxylesterase 1 IC50 = 30.0 nM 7.52 Inhibition of human recombinant carboxylesterase 1 after 5 mins 18023188
Unchecked IC50 = 42.66 nM 7.37 Inhibition of juvenile hormone esterase 14604674
Liver carboxylesterase IC50 = 200.0 nM 6.7 Inhibition of pig liver carboxylesterase after 5 mins 18023188
Fatty-acid amide hydrolase 1 IC50 = 6500.0 nM 5.19 Inhibition of human recombinant FAAH after 5 mins 18023188
Fatty-acid amide hydrolase 1 IC50 = 13900.0 nM 4.86 Inhibition of human recombinant FAAH after 15 mins 18023188

Literature References

PubMed DOI Target Context # Activities
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 Unchecked 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