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Compound Detail

CHEMBL86668

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

Basic Information

ChEMBL ID CHEMBL86668
Phase Preclinical
Structure Type MOL
InChI Key YXTBWTOMSMZIMA-UHFFFAOYSA-N
6
Targets
20
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

238.3
MW (Da)
4.65
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.53
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 C12H21F3O
MW 238.29
Aromatic Rings 0
Heavy Atoms 16

Activity Summary

IC50 14 meas. best 8.03
Ki 6 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 Ki 8.64 7.73 2.3 2
Liver carboxylesterase
CHEMBL3383
 IC50 8.03 7.815 9.3 2
Unchecked
CHEMBL612545
 IC50 7.85 6.48 14.0 5
Cocaine esterase
CHEMBL3180
 IC50 7.7 7.57 20.0 2
Unchecked
CHEMBL612545
 Ki 7.66 6.4225 21.9 4
Liver carboxylesterase 1
CHEMBL2265
 IC50 7.52 7.355 30.0 2
Juvenile hormone esterase
CHEMBL1075266
 IC50 6.28 6.28 530.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.9 5.825 1250.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 Ki = 2.291 nM 8.64 Inhibition of human carboxylesterase 1 after 24 hrs 19062296
Liver carboxylesterase IC50 = 9.3 nM 8.03 Inhibition of pig liver carboxylesterase after 15 mins 18023188
Unchecked IC50 = 14.0 nM 7.85 Inhibition of rabbit liver carboxylesterase after 15 mins 18023188
Cocaine esterase IC50 = 20.0 nM 7.7 Inhibition of human recombinant carboxylesterase 2 after 15 mins 18023188
Unchecked Ki = 21.88 nM 7.66 Inhibition of human intestinal carboxylesterase after 5 mins 19062296
Liver carboxylesterase IC50 = 25.0 nM 7.6 Inhibition of pig liver carboxylesterase after 5 mins 18023188
Liver carboxylesterase 1 IC50 = 30.0 nM 7.52 Inhibition of human recombinant carboxylesterase 1 after 15 mins 18023188
Cocaine esterase IC50 = 36.0 nM 7.44 Inhibition of human recombinant carboxylesterase 2 after 5 mins 18023188
Unchecked IC50 = 42.0 nM 7.38 Inhibition of rabbit liver carboxylesterase after 5 mins 18023188
Liver carboxylesterase 1 IC50 = 65.0 nM 7.19 Inhibition of human recombinant carboxylesterase 1 after 5 mins 18023188
Unchecked Ki = 141.25 nM 6.85 Inhibition of rabbit carboxylesterase after 5 mins 19062296
Liver carboxylesterase 1 Ki = 151.36 nM 6.82 Inhibition of human carboxylesterase 1 after 5 mins 19062296
Unchecked IC50 = 218.78 nM 6.66 Inhibition of juvenile hormone esterase 14604674
Juvenile hormone esterase IC50 = 530.0 nM 6.28 Inhibition of Manduca sexta juvenile hormone esterase 18023188
Fatty-acid amide hydrolase 1 IC50 = 1250.0 nM 5.9 Inhibition of human recombinant FAAH after 5 mins 18023188
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of Manduca sexta juvenile hormone esterase F2591 mutant 18023188
Fatty-acid amide hydrolase 1 IC50 = 1800.0 nM 5.75 Inhibition of human recombinant FAAH after 15 mins 18023188
Unchecked Ki = 2041.74 nM 5.69 Inhibition of human intestinal carboxylesterase after 24 hrs 19062296
Unchecked Ki = 3235.94 nM 5.49 Inhibition of rabbit carboxylesterase after 24 hrs 19062296
Unchecked IC50 = 19300.0 nM 4.71 Tested for the ability to inhibit antennal esterases of Spodoptera littoralis wi... -

Literature References

PubMed DOI Target Context # Activities
19062296 10.1016/j.bmc.2008.11.008 Unchecked 4
18023188 10.1016/j.bmc.2007.10.081 Unchecked 3
- 10.1016/S0960-894X(01)80722-8 Unchecked 2
18023188 10.1016/j.bmc.2007.10.081 Cocaine esterase 2
18023188 10.1016/j.bmc.2007.10.081 Liver carboxylesterase 1 2
18023188 10.1016/j.bmc.2007.10.081 Liver carboxylesterase 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
18023188 10.1016/j.bmc.2007.10.081 Juvenile hormone esterase 1
14604674 10.1016/j.bmc.2003.08.023 Unchecked 1

Data from ChEMBL 36 via Core Engine