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Compound Detail

CHEMBL270375

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

Basic Information

ChEMBL ID CHEMBL270375
Phase Preclinical
Structure Type MOL
InChI Key NACMLRDTSWENRZ-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
5.77
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H27F3OS
MW 312.44
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.48

Activity Summary

IC50 8 meas. best 8.28
Ki 6 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.48 7.8425 3.3 4
Liver carboxylesterase
CHEMBL3383
 IC50 8.28 7.7067 5.3 3
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.13 7.64 7.4 2
Juvenile hormone esterase
CHEMBL2366569
 IC50 7.82 7.82 15.0 1
Unchecked
CHEMBL612545
 IC50 7.82 7.82 15.1 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 7.08 7.065 84.0 2
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 6.79 6.79 164.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.311 nM 8.48 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Liver carboxylesterase IC50 = 5.3 nM 8.28 Inhibition of pig liver carboxylesterase after 15 mins 18023188
Unchecked Ki = 5.37 nM 8.27 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Liver carboxylesterase 1 Ki = 7.413 nM 8.13 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Liver carboxylesterase IC50 = 12.0 nM 7.92 Inhibition of pig liver carboxylesterase after 5 mins 18023188
Juvenile hormone esterase IC50 = 15.0 nM 7.82 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Unchecked IC50 = 15.14 nM 7.82 Inhibition of juvenile hormone esterase 14604674
Unchecked Ki = 15.14 nM 7.82 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Liver carboxylesterase 1 Ki = 70.79 nM 7.15 Inhibition of human carboxylesterase 1 after 5 mins 19062296
Fatty-acid amide hydrolase 1 IC50 = 84.0 nM 7.08 Inhibition of human recombinant FAAH after 5 mins 18023188
Fatty-acid amide hydrolase 1 IC50 = 89.0 nM 7.05 Inhibition of human recombinant FAAH after 15 mins 18023188
Liver carboxylesterase IC50 = 119.0 nM 6.92 Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-n... 11743738
Unchecked Ki = 158.49 nM 6.8 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Liver carboxylesterase B-1 IC50 = 164.0 nM 6.79 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738

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
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
27320659 10.1016/j.bmc.2016.05.009 Cytosolic phospholipase A2 1

Data from ChEMBL 36 via Core Engine