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Compound Detail

CHEMBL413727

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O=C(CCCCCc1ccccc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL413727
Phase Preclinical
Structure Type MOL
InChI Key OYIOJJUJKLHWGM-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

244.3
MW (Da)
3.92
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15F3O
MW 244.26
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.14

Activity Summary

IC50 7 meas. best 9.3
Ki 3 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 IC50 9.3 9.3 0.5 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 6.77 6.77 170.0 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 6.08 6.08 840.0 1
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.3 5.3 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 IC50 = 0.5 nM 9.3 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Liver carboxylesterase 1 IC50 = 0.5 nM 9.3 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400
Fatty-acid amide hydrolase 1 Ki = 170.0 nM 6.77 Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Fatty-acid amide hydrolase 1 Ki = 170.0 nM 6.77 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 170.0 nM 6.77 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Unchecked IC50 = 800.0 nM 6.1 Inhibitory concentration against KIAA1363 hydrolase 15771430
Unchecked IC50 = 800.0 nM 6.1 Concentration of 50% inhibition of KIAA1363 was determined using FP-Rh as radiol... 15713400
Fatty-acid amide hydrolase 1 IC50 = 840.0 nM 6.08 Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Fatty-acid amide hydrolase 1 IC50 = 5000.0 nM 5.3 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 5000.0 nM 5.3 Inhibitory concentration of fatty acid amide hydrolase using FP-Rh radioligand 15713400

Literature References

PubMed DOI Target Context # Activities
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
19053783 10.1021/jm800649q 85/88 kDa calcium-independent phospholipase A2 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
19053783 10.1021/jm800649q Cytosolic phospholipase A2 1
19053783 10.1021/jm800649q Phospholipase A2 group V 1

Data from ChEMBL 36 via Core Engine