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Compound Detail

CHEMBL3774442

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CCCCCCOC(=O)Nc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3774442
Phase Preclinical
Structure Type MOL
InChI Key XZUBHAPSWGFXBW-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
5.81
ALogP
3
HBA
2
HBD
75.6
PSA (Ų)
0.53
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26FNO4
MW 387.45
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.67

Activity Summary

IC50 7 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 7.52 7.52 30.0 1
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
Prostaglandin G/H synthase 2
CHEMBL230
 IC50 6.77 6.77 170.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 4.83 4.825 14900.0 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin G/H synthase 1 IC50 = 30.0 nM 7.52 Inhibition of ovine COX1 assessed as production of PGF2-alpha preincubated with ... 26774927
Unchecked IC50 = 30.0 nM 7.52 In Vitro COX Assay: COX activity was measured using a commercial kit (COX Inhibi... -
Prostaglandin G/H synthase 2 IC50 = 170.0 nM 6.77 Inhibition of recombinant human COX2 assessed as production of PGF2-alpha preinc... 26774927
Prostaglandin G/H synthase 2 IC50 = 170.0 nM 6.77 In Vitro COX Assay: COX activity was measured using a commercial kit (COX Inhibi... -
Fatty-acid amide hydrolase 1 IC50 = 14900.0 nM 4.83 Inhibition of FAAH in Sprague-Dawley rat brain homogenates preincubated for 10 m... 26774927
Fatty-acid amide hydrolase 1 IC50 = 15000.0 nM 4.82 In Vitro Rat FAAH Radiometric Assay: Rat FAAH was prepared from male Sprague Daw... -
Fatty-acid amide hydrolase 1 IC50 = 21000.0 nM 4.68 In Vitro Human FAAH Fluorescent Assay: Human recombinant FAAH was obtained from ... -

Literature References

PubMed DOI Target Context # Activities
26774927 10.1016/j.ejmech.2015.12.036 Fatty-acid amide hydrolase 1 1
26774927 10.1016/j.ejmech.2015.12.036 Prostaglandin G/H synthase 1 1
26774927 10.1016/j.ejmech.2015.12.036 Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine