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Compound Detail

CHEMBL440542

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

Basic Information

ChEMBL ID CHEMBL440542
Phase Preclinical
Structure Type MOL
InChI Key JKYLDTTWQQEIHX-UHFFFAOYSA-N
9
Targets
18
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
3.43
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15F3OS
MW 228.28
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.68

Activity Summary

IC50 12 meas. best 8.74
Ki 6 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase
CHEMBL3383
 IC50 8.74 8.05 1.8 4
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.28 7.38 5.2 2
Unchecked
CHEMBL612545
 Ki 8.19 7.26 6.5 4
Cocaine esterase
CHEMBL3180
 IC50 8.16 8.16 6.9 1
Acylcarnitine hydrolase
CHEMBL2217
 IC50 7.9 7.9 12.6 1
Juvenile hormone esterase
CHEMBL2366569
 IC50 7.51 7.51 31.0 1
CG8425-PA [Drosophila melanogaster]
CHEMBL4265
 IC50 7.51 7.51 30.9 1
Unchecked
CHEMBL612545
 IC50 7.51 7.51 30.9 1
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 7.26 7.26 54.6 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.71 5.655 1950.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase IC50 = 1.8 nM 8.74 Inhibition of pig liver carboxylesterase after 15 mins 18023188
Liver carboxylesterase 1 Ki = 5.248 nM 8.28 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Unchecked Ki = 6.457 nM 8.19 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Cocaine esterase IC50 = 6.918 nM 8.16 In vitro inhibition of carboxylesterase in human liver microsomes. 12459025
Liver carboxylesterase IC50 = 7.5 nM 8.12 Inhibition of pig liver carboxylesterase after 5 mins 18023188
Liver carboxylesterase IC50 = 8.318 nM 8.08 In vitro inhibition of porcine carboxylesterase. 12459025
Unchecked Ki = 10.0 nM 8.0 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Acylcarnitine hydrolase IC50 = 12.59 nM 7.9 Inhibition of carboxylesterase in murine liver microsomes. 12459025
CG8425-PA [Drosophila melanogaster] IC50 = 30.9 nM 7.51 In vitro inhibition of Trichoplusia Juvenile Hormone Esterase. 12459025
Juvenile hormone esterase IC50 = 31.0 nM 7.51 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Unchecked IC50 = 30.9 nM 7.51 Inhibition of juvenile hormone esterase 14604674
Liver carboxylesterase B-1 IC50 = 54.6 nM 7.26 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738
Liver carboxylesterase IC50 = 54.3 nM 7.26 Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-n... 11743738
Unchecked Ki = 251.19 nM 6.6 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Liver carboxylesterase 1 Ki = 331.13 nM 6.48 Inhibition of human carboxylesterase 1 after 5 mins 19062296
Unchecked Ki = 562.34 nM 6.25 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Fatty-acid amide hydrolase 1 IC50 = 1950.0 nM 5.71 Inhibition of human recombinant FAAH after 5 mins 18023188
Fatty-acid amide hydrolase 1 IC50 = 2500.0 nM 5.6 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
12459025 10.1021/jm020072w No relevant target 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
19062296 10.1016/j.bmc.2008.11.008 Liver carboxylesterase 1 2
12459025 10.1021/jm020072w Cocaine esterase 1
12459025 10.1021/jm020072w Acylcarnitine hydrolase 1
12459025 10.1021/jm020072w Liver carboxylesterase 1
12459025 10.1021/jm020072w CG8425-PA [Drosophila melanogaster] 1
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