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Compound Detail

CHEMBL91417

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O=C(CCCCCCCc1ccccc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91417
Phase Preclinical
Structure Type MOL
InChI Key BAGRIDDIIFOCBK-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
4.70
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19F3O
MW 272.31
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.12

Activity Summary

IC50 7 meas. best 8.3
Ki 5 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Liver carboxylesterase 1
CHEMBL2265
 IC50 8.3 8.3 5.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 Ki 7.6 7.6 25.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 7.6 7.6 25.0 2
Fatty-acid amide hydrolase 1
CHEMBL3455
 Ki 7.6 7.6 25.0 1
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 6.92 6.92 120.0 1
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.7 5.7 2000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Liver carboxylesterase 1 IC50 = 5.0 nM 8.3 Inhibitory concentration against Triacylglycerol hydrolase 15771430
Liver carboxylesterase 1 IC50 = 5.0 nM 8.3 Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand 15713400
Fatty-acid amide hydrolase 1 Ki = 25.0 nM 7.6 Inhibitory constant against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Fatty-acid amide hydrolase 1 Ki = 25.0 nM 7.6 Inhibitory constant determined against recombinant Fatty-acid amide hydrolase fr... 15771430
Fatty-acid amide hydrolase 1 Ki = 25.0 nM 7.6 Inhibitor affinity towards enzymes of class serine hydrolase was determined usin... 15713400
Fatty-acid amide hydrolase 1 Ki = 25.0 nM 7.6 Binding affinity for fatty acid amide hydrolase 16078824
Fatty-acid amide hydrolase 1 Ki = 25.0 nM 7.6 Inhibition of rat recombinant FAAH expressed in Escherichia coli by [14C]oleamid... 17279740
Fatty-acid amide hydrolase 1 IC50 = 120.0 nM 6.92 Inhibitory concentration against Fatty-acid amide hydrolase (FAAH) in rat liver 10021942
Unchecked IC50 = 200.0 nM 6.7 Inhibitory concentration against KIAA1363 hydrolase 15771430
Unchecked IC50 = 200.0 nM 6.7 Concentration of 50% inhibition of KIAA1363 was determined using FP-Rh as radiol... 15713400
Fatty-acid amide hydrolase 1 IC50 = 2000.0 nM 5.7 Inhibitory concentration against Fatty-acid amide hydrolase 15771430
Fatty-acid amide hydrolase 1 IC50 = 2000.0 nM 5.7 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
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
16078824 10.1021/jm058183t Fatty-acid amide hydrolase 1 1
17279740 10.1021/jm0611509 Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine