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Compound Detail

CHEMBL422064

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CCCCCCCC/C=C\CCCCCCCC(=O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL422064
Phase Preclinical
Structure Type MOL
InChI Key SOJGXPSMVNTNQL-KTKRTIGZSA-N
4
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

334.5
MW (Da)
7.16
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H33F3O
MW 334.47
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.45

Activity Summary

IC50 7 meas. best 6.73
Ki 7 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 8.92 8.09 1.2 4
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 7.1 7.0933 80.0 3
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 6.73 5.825 187.0 4
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 6.34 6.34 460.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
Liver carboxylesterase 1
CHEMBL2265
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 Ki = 1.2 nM 8.92 Binding affinity for fatty acid amide hydrolase 16078824
Fatty-acid amide hydrolase 1 Ki = 1.2 nM 8.92 Inhibition of FAAH 21764305
Fatty-acid amide hydrolase 1 Ki = 12.0 nM 7.92 Inhibition of FAAH 18983142
Fatty-acid amide hydrolase 1 Ki = 80.0 nM 7.1 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 82.0 nM 7.09 Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Fatty-acid amide hydrolase 1 Ki = 82.0 nM 7.09 Inhibition of rat FAAH assessed as conversion [14]C-oleamide to oleic acid 21764305
Fatty-acid amide hydrolase 1 IC50 = 187.0 nM 6.73 Reversible inhibition of full length human FAAH assessed as inhibition of 3[H]-a... -
Fatty-acid amide hydrolase 1 Ki = 250.0 nM 6.6 Compound was tested for inhibitory potency against Fatty-acid amide hydrolase (F... 9871570
Fatty-acid amide hydrolase 1 IC50 = 460.0 nM 6.34 Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Fatty-acid amide hydrolase 1 IC50 = 600.0 nM 6.22 Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) at pH 9.0 9871570
Unchecked IC50 = 1100.0 nM 5.96 Inhibitory concentration against KIAA1363 hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 4500.0 nM 5.35 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Liver carboxylesterase 1 IC50 = 4800.0 nM 5.32 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 9900.0 nM 5.0 Concentration required to inhibit fatty acid amide hydrolase (FAAH) at pH 7.0 9871570

Literature References

PubMed DOI Target Context # Activities
9871570 10.1016/s0960-894x(98)00073-0 Fatty-acid amide hydrolase 1 3
10021942 10.1016/s0960-894x(98)00734-3 Fatty-acid amide hydrolase 1 2
15771430 10.1021/jm049614v Fatty-acid amide hydrolase 1 2
21764305 10.1016/j.bmcl.2011.06.096 Fatty-acid amide hydrolase 1 2
15771430 10.1021/jm049614v Unchecked 1
15771430 10.1021/jm049614v Liver carboxylesterase 1 1
16078824 10.1021/jm058183t Fatty-acid amide hydrolase 1 1
18983142 10.1021/jm800311k Fatty-acid amide hydrolase 1 1
- 10.1039/C2MD00307D Fatty-acid amide hydrolase 1 1
- 10.1039/C2MD20146A Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine