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Compound Detail

CHEMBL4460637

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Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460637
Phase Preclinical
Structure Type MOL
InChI Key UGDNJOZZYFGNIL-VBKFSLOCSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
5.63
ALogP
5
HBA
2
HBD
90.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23F3N4O2
MW 468.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

IC50 7 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 9.0 8.01 1.0 4
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.96 7.6567 11.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 1.0 nM 9.0 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 5.0 nM 8.3 Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... 30503633
Fatty-acid amide hydrolase 1 IC50 = 5.0 nM 8.3 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 11.0 nM 7.96 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 31.0 nM 7.51 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 31.3 nM 7.5 Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... 30503633
Fatty-acid amide hydrolase 1 IC50 = 361.0 nM 6.44 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -

Literature References

PubMed DOI Target Context # Activities
30503633 10.1016/j.bmcl.2018.11.048 Fatty-acid amide hydrolase 1 2
30503633 10.1016/j.bmcl.2018.11.048 ADMET 2

Data from ChEMBL 36 via Core Engine