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Compound Detail

CHEMBL270374

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CCCCCCCCCCSCC(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270374
Phase Preclinical
Structure Type MOL
InChI Key PGAJDYUDVRIKCP-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
4.99
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H23F3OS
MW 284.39
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness -0.53

Activity Summary

IC50 8 meas. best 8.89
Ki 6 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase
CHEMBL3383
 IC50 8.89 8.14 1.3 3
Unchecked
CHEMBL612545
 Ki 8.55 7.6275 2.8 4
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.4 7.645 4.0 2
Juvenile hormone esterase
CHEMBL2366569
 IC50 7.7 7.7 20.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 19.9 1
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 6.94 6.94 115.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 6.92 6.845 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase IC50 = 1.3 nM 8.89 Inhibition of pig liver carboxylesterase after 15 mins 18023188
Liver carboxylesterase IC50 = 2.2 nM 8.66 Inhibition of pig liver carboxylesterase after 5 mins 18023188
Unchecked Ki = 2.818 nM 8.55 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Liver carboxylesterase 1 Ki = 3.981 nM 8.4 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Unchecked Ki = 4.571 nM 8.34 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Juvenile hormone esterase IC50 = 20.0 nM 7.7 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Unchecked IC50 = 19.95 nM 7.7 Inhibition of juvenile hormone esterase 14604674
Liver carboxylesterase B-1 IC50 = 115.0 nM 6.94 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738
Fatty-acid amide hydrolase 1 IC50 = 120.0 nM 6.92 Inhibition of human recombinant FAAH after 5 mins 18023188
Liver carboxylesterase 1 Ki = 128.82 nM 6.89 Inhibition of human carboxylesterase 1 after 5 mins 19062296
Liver carboxylesterase IC50 = 135.0 nM 6.87 Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-n... 11743738
Unchecked Ki = 151.36 nM 6.82 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Unchecked Ki = 158.49 nM 6.8 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Fatty-acid amide hydrolase 1 IC50 = 170.0 nM 6.77 Inhibition of human recombinant FAAH after 15 mins 18023188

Literature References

PubMed DOI Target Context # Activities
19062296 10.1016/j.bmc.2008.11.008 Unchecked 4
27320659 10.1016/j.bmc.2016.05.009 85/88 kDa calcium-independent phospholipase A2 3
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
19062296 10.1016/j.bmc.2008.11.008 Liver carboxylesterase 1 2
27320659 10.1016/j.bmc.2016.05.009 Cytosolic phospholipase A2 2
11743738 10.1021/tx015508+ Liver carboxylesterase 1
11743738 10.1021/tx015508+ Liver carboxylesterase B-1 1
11743738 10.1021/tx015508+ Juvenile hormone esterase 1
14604674 10.1016/j.bmc.2003.08.023 Unchecked 1
27320659 10.1016/j.bmc.2016.05.009 Unchecked 1

Data from ChEMBL 36 via Core Engine