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Compound Detail

CHEMBL449775

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CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449775
Phase Preclinical
Structure Type MOL
InChI Key DGUDHQGBROOISV-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
1.22
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.54
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 C9H17F3O4S
MW 278.29
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness -0.35

Activity Summary

Ki 6 meas. best 9.15
IC50 3 meas. best 6.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 9.15 7.08 0.7 2
Unchecked
CHEMBL612545
 Ki 8.43 6.3175 3.7 4
Juvenile hormone esterase
CHEMBL2366569
 IC50 6.45 6.45 354.0 1
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 5.89 5.89 1290.0 1
Liver carboxylesterase
CHEMBL3383
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 0.7079 nM 9.15 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Unchecked Ki = 3.715 nM 8.43 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Unchecked Ki = 34.67 nM 7.46 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Juvenile hormone esterase IC50 = 354.0 nM 6.45 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Liver carboxylesterase B-1 IC50 = 1290.0 nM 5.89 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738
Liver carboxylesterase 1 Ki = 9772.37 nM 5.01 Inhibition of human carboxylesterase 1 after 5 mins 19062296
Unchecked Ki = 15135.61 nM 4.82 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Unchecked Ki = 27542.29 nM 4.56 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Liver carboxylesterase IC50 = 39000.0 nM 4.41 Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-n... 11743738

Literature References

PubMed DOI Target Context # Activities
19062296 10.1016/j.bmc.2008.11.008 Unchecked 4
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
27320659 10.1016/j.bmc.2016.05.009 Unchecked 1
27320659 10.1016/j.bmc.2016.05.009 Cytosolic phospholipase A2 1
27320659 10.1016/j.bmc.2016.05.009 85/88 kDa calcium-independent phospholipase A2 1

Data from ChEMBL 36 via Core Engine