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Compound Detail

CHEMBL89946

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

Basic Information

ChEMBL ID CHEMBL89946
Phase Preclinical
Structure Type MOL
InChI Key SYQIFPOSGNRRCM-UHFFFAOYSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
7.38
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H35F3O
MW 336.48
Aromatic Rings 0
Heavy Atoms 23

Activity Summary

IC50 8 meas. best 5.92
Ki 5 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 6.62 6.62 240.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 6.62 6.62 240.0 3
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 6.62 6.62 240.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 5.92 5.92 1200.0 1
Liver carboxylesterase 1
CHEMBL2265
 IC50 5.34 5.34 4600.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.19 5.19 6400.0 2
Unchecked
CHEMBL612545
 IC50 5.18 5.07 6600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 240.0 nM 6.62 Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Fatty-acid amide hydrolase 1 Ki = 240.0 nM 6.62 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 240.0 nM 6.62 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 240.0 nM 6.62 Inhibition of FAAH 18983142
Fatty-acid amide hydrolase 1 Ki = 240.0 nM 6.62 Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid 21764305
Fatty-acid amide hydrolase 1 IC50 = 1200.0 nM 5.92 Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Liver carboxylesterase 1 IC50 = 4600.0 nM 5.34 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Liver carboxylesterase 1 IC50 = 4600.0 nM 5.34 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400
Fatty-acid amide hydrolase 1 IC50 = 6400.0 nM 5.19 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 6400.0 nM 5.19 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400
Unchecked IC50 = 6600.0 nM 5.18 Inhibitory concentration against KIAA1363 hydrolase 15771430
Unchecked IC50 = 6600.0 nM 5.18 Concentration of 50% inhibition of KIAA1363 was determined using FP-Rh as radiol... 15713400
Unchecked IC50 = 14125.38 nM 4.85 Inhibition of juvenile hormone esterase 14604674

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80722-8 Unchecked 2
10021942 10.1016/s0960-894x(98)00734-3 Fatty-acid amide hydrolase 1 2
15771430 10.1021/jm049614v Fatty-acid amide hydrolase 1 2
15713400 10.1016/j.bmcl.2004.12.085 Fatty-acid amide hydrolase 1 2
15771430 10.1021/jm049614v Unchecked 1
15771430 10.1021/jm049614v Liver carboxylesterase 1 1
15713400 10.1016/j.bmcl.2004.12.085 Unchecked 1
15713400 10.1016/j.bmcl.2004.12.085 Liver carboxylesterase 1 1
18983142 10.1021/jm800311k Fatty-acid amide hydrolase 1 1
21764305 10.1016/j.bmcl.2011.06.096 Fatty-acid amide hydrolase 1 1
14604674 10.1016/j.bmc.2003.08.023 Unchecked 1

Data from ChEMBL 36 via Core Engine