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Compound Detail

CHEMBL467451

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

Basic Information

ChEMBL ID CHEMBL467451
Phase Preclinical
Structure Type MOL
InChI Key DLJATNJKOYEGGD-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.79
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H25F3O4S
MW 334.40
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness -0.28

Activity Summary

Ki 6 meas. best 9.52
IC50 3 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 9.52 7.81 0.3 2
Unchecked
CHEMBL612545
 Ki 8.96 7.88 1.1 4
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 8.2 8.2 6.3 1
Juvenile hormone esterase
CHEMBL2366569
 IC50 6.92 6.92 119.0 1
Liver carboxylesterase
CHEMBL3383
 IC50 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 0.302 nM 9.52 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Unchecked Ki = 1.096 nM 8.96 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Unchecked Ki = 1.585 nM 8.8 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Liver carboxylesterase B-1 IC50 = 6.3 nM 8.2 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738
Unchecked Ki = 79.43 nM 7.1 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Juvenile hormone esterase IC50 = 119.0 nM 6.92 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Unchecked Ki = 218.78 nM 6.66 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Liver carboxylesterase 1 Ki = 794.33 nM 6.1 Inhibition of human carboxylesterase 1 after 5 mins 19062296
Liver carboxylesterase IC50 = 1420.0 nM 5.85 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

Data from ChEMBL 36 via Core Engine