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Compound Detail

CHEMBL467450

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

Basic Information

ChEMBL ID CHEMBL467450
Phase Preclinical
Structure Type MOL
InChI Key PRMXHUVVMHMYJP-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.57
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H29F3O4S
MW 362.45
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

Ki 6 meas. best 9.4
IC50 3 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 9.4 7.765 0.4 2
Unchecked
CHEMBL612545
 Ki 9.15 8.115 0.7 4
Liver carboxylesterase B-1
CHEMBL2366498
 IC50 7.99 7.99 10.3 1
Juvenile hormone esterase
CHEMBL2366569
 IC50 6.72 6.72 191.0 1
Liver carboxylesterase
CHEMBL3383
 IC50 6.33 6.33 473.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 0.3981 nM 9.4 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Unchecked Ki = 0.7079 nM 9.15 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Unchecked Ki = 1.0 nM 9.0 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Liver carboxylesterase B-1 IC50 = 10.3 nM 7.99 Inhibition of carboxylesterase in Fischer 344 Rattus norvegicus (rat) liver micr... 11743738
Unchecked Ki = 32.36 nM 7.49 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Unchecked Ki = 151.36 nM 6.82 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Juvenile hormone esterase IC50 = 191.0 nM 6.72 Inhibition of Trichoplusia ni (cabbage looper) juvenile hormone esterase isolate... 11743738
Liver carboxylesterase IC50 = 473.0 nM 6.33 Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-n... 11743738
Liver carboxylesterase 1 Ki = 741.31 nM 6.13 Inhibition of human carboxylesterase 1 after 5 mins 19062296

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