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Compound Detail

CHEMBL89506

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

Basic Information

ChEMBL ID CHEMBL89506
Phase Preclinical
Structure Type MOL
InChI Key WMQHRXUKAYSPPK-UHFFFAOYSA-N
9
Targets
37
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
4.21
ALogP
2
HBA
0
HBD
17.1
PSA (Ų)
0.57
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 C11H19F3OS
MW 256.33
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.60

Activity Summary

IC50 30 meas. best 8.8
Ki 7 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Juvenile hormone esterase
CHEMBL2366569
 IC50 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 IC50 8.72 7.28 1.9 6
Liver carboxylesterase
CHEMBL3383
 IC50 8.62 8.1 2.4 3
Unchecked
CHEMBL612545
 Ki 8.46 6.93 3.5 5
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.38 7.55 4.2 2
Cocaine esterase
CHEMBL3180
 IC50 8.24 8.155 5.8 2
Liver carboxylesterase 1
CHEMBL2265
 IC50 7.89 7.755 13.0 2
Juvenile hormone esterase
CHEMBL1075266
 IC50 7.66 7.66 22.0 1
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 7.43 7.43 37.2 1
85/88 kDa calcium-independent phospholipase A2
CHEMBL3213
 IC50 7.34 7.2242 46.0 12
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 6.64 6.58 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Juvenile hormone esterase IC50 = 1.6 nM 8.8 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Unchecked IC50 = 1.9 nM 8.72 Inhibition of rabbit liver carboxylesterase after 15 mins 18023188
Liver carboxylesterase IC50 = 2.4 nM 8.62 Inhibition of pig liver carboxylesterase after 15 mins 18023188
Unchecked IC50 = 2.399 nM 8.62 Inhibition of juvenile hormone esterase 14604674
Unchecked Ki = 3.467 nM 8.46 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Liver carboxylesterase 1 Ki = 4.169 nM 8.38 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Liver carboxylesterase IC50 = 5.6 nM 8.25 Inhibition of pig liver carboxylesterase after 5 mins 18023188
Cocaine esterase IC50 = 5.8 nM 8.24 Inhibition of human recombinant carboxylesterase 2 after 15 mins 18023188
Unchecked IC50 = 6.7 nM 8.17 Inhibition of rabbit liver carboxylesterase after 5 mins 18023188
Unchecked Ki = 7.762 nM 8.11 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Cocaine esterase IC50 = 8.5 nM 8.07 Inhibition of human recombinant carboxylesterase 2 after 5 mins 18023188
Liver carboxylesterase 1 IC50 = 13.0 nM 7.89 Inhibition of human recombinant carboxylesterase 1 after 15 mins 18023188
Juvenile hormone esterase IC50 = 22.0 nM 7.66 Inhibition of Manduca sexta juvenile hormone esterase 18023188
Liver carboxylesterase 1 IC50 = 24.0 nM 7.62 Inhibition of human recombinant carboxylesterase 1 after 5 mins 18023188
Liver carboxylesterase IC50 = 36.8 nM 7.43 Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-n... 11743738
Liver carboxylesterase B-1 IC50 = 37.2 nM 7.43 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738
85/88 kDa calcium-independent phospholipase A2 IC50 = 46.0 nM 7.34 Inhibition of human recombinant calcium-independent PLA2 using PAPS as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 48.0 nM 7.32 Inhibition of human recombinant calcium-independent PLA2 using PAPC as substrate... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 48.0 nM 7.32 Inhibition of human recombinant iPLA2 assessed as reduction in free FA formation... 30615445
85/88 kDa calcium-independent phospholipase A2 IC50 = 48.0 nM 7.32 Inhibition of human recombinant calcium-independent PLA2 using PAPG as substrate... 30615445

Literature References

PubMed DOI Target Context # Activities
30615445 10.1021/acs.jmedchem.8b01568 85/88 kDa calcium-independent phospholipase A2 28
27320659 10.1016/j.bmc.2016.05.009 85/88 kDa calcium-independent phospholipase A2 10
19062296 10.1016/j.bmc.2008.11.008 Unchecked 4
- 10.1016/S0960-894X(01)80722-8 Unchecked 3
18023188 10.1016/j.bmc.2007.10.081 Unchecked 3
18023188 10.1016/j.bmc.2007.10.081 Liver carboxylesterase 2
18023188 10.1016/j.bmc.2007.10.081 Liver carboxylesterase 1 2
18023188 10.1016/j.bmc.2007.10.081 Cocaine esterase 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 1
27320659 10.1016/j.bmc.2016.05.009 Unchecked 1
30615445 10.1021/acs.jmedchem.8b01568 Secretory phospholipase A2 1
30615445 10.1021/acs.jmedchem.8b01568 Phospholipase A2 1
14604674 10.1016/j.bmc.2003.08.023 Unchecked 1
11743738 10.1021/tx015508+ Juvenile hormone esterase 1
11743738 10.1021/tx015508+ Liver carboxylesterase B-1 1
11743738 10.1021/tx015508+ Liver carboxylesterase 1
11743738 10.1021/tx015508+ No relevant target 1
21394886 10.1002/ps.2139 Mus musculus 1

Data from ChEMBL 36 via Core Engine