Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL599617

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(=O)Nc1ccc(OC(=O)C(C)c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599617
Phase Preclinical
Structure Type MOL
InChI Key KUYVDHHSNTWCBC-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.4
MW (Da)
5.51
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20F3N3O3
MW 443.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.03

Activity Summary

IC50 4 meas. best 7.0
Ki 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.0 7.0 100.0 2
Fatty-acid amide hydrolase 1
CHEMBL3229
 Ki 6.8 6.8 160.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 5.73 5.725 1862.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 100.0 nM 7.0 Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid... 20143779
Fatty-acid amide hydrolase 1 IC50 = 100.0 nM 7.0 Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by liquid... 20143779
Fatty-acid amide hydrolase 1 Ki = 160.0 nM 6.8 Inhibition of FAAH-mediated [3H]AEA hydrolysis in rat brain homogenate by time-d... 20143779
Monoglyceride lipase IC50 = 1862.09 nM 5.73 Inhibition of human recombinant MGL 20143779
Monoglyceride lipase IC50 = 1900.0 nM 5.72 Inhibition of human recombinant MGL 20143779

Literature References

PubMed DOI Target Context # Activities
20143779 10.1021/jm901891p Fatty-acid amide hydrolase 1 8
20143779 10.1021/jm901891p Prostaglandin G/H synthase 1 4
20143779 10.1021/jm901891p Monoglyceride lipase 3
20143779 10.1021/jm901891p Prostaglandin G/H synthase 2 1

Data from ChEMBL 36 via Core Engine