Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL460807

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460807
Phase Preclinical
Structure Type MOL
InChI Key OLWUZZLDMIIGAL-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
2.00
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.50
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 C11H21F3O4S
MW 306.35
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness -0.31

Activity Summary

Ki 6 meas. best 9.22
IC50 3 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 9.22 7.52 0.6 2
Unchecked
CHEMBL612545
 Ki 8.24 6.58 5.8 4
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 7.61 7.61 24.5 1
Juvenile hormone esterase
CHEMBL2366569
 IC50 6.83 6.83 147.0 1
Liver carboxylesterase
CHEMBL3383
 IC50 5.25 5.25 5640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 0.6026 nM 9.22 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Unchecked Ki = 5.754 nM 8.24 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Liver carboxylesterase B-1 IC50 = 24.5 nM 7.61 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738
Unchecked Ki = 37.15 nM 7.43 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Juvenile hormone esterase IC50 = 147.0 nM 6.83 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Liver carboxylesterase 1 Ki = 1513.56 nM 5.82 Inhibition of human carboxylesterase 1 after 5 mins 19062296
Unchecked Ki = 4677.35 nM 5.33 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Unchecked Ki = 4786.3 nM 5.32 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Liver carboxylesterase IC50 = 5640.0 nM 5.25 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+ No relevant target 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
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