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Compound Detail

CHEMBL4538101

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O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cn[nH]c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4538101
Phase Preclinical
Structure Type MOL
InChI Key VFHRALAVCKZLHR-GDNBJRDFSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
5.37
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.56
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 C23H21F3N4O2
MW 442.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

IC50 7 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 8.77 8.2925 1.7 4
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.44 7.3033 36.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 1.7 nM 8.77 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 2.0 nM 8.7 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 2.6 nM 8.59 Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... 30503633
Fatty-acid amide hydrolase 1 IC50 = 36.0 nM 7.44 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 53.0 nM 7.28 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 64.6 nM 7.19 Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... 30503633
Fatty-acid amide hydrolase 1 IC50 = 78.0 nM 7.11 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