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Compound Detail

CHEMBL4460120

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O=C(NC1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1)c1cnc2[nH]ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460120
Phase Preclinical
Structure Type MOL
InChI Key ZHODCCQNWOBJHY-ATVHPVEESA-N
2
Targets
8
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
6.53
ALogP
4
HBA
2
HBD
79.9
PSA (Ų)
0.33
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 C27H23F3N4O2
MW 492.50
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.27

Activity Summary

IC50 8 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 8.405 1.0 4
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.07 7.505 8.6 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 7042.75 ng.hr.mL-1 Rattus norvegicus
AUC 1477.5 ng.hr.mL-1 Rattus norvegicus
CL 2.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 190.0 nM Rattus norvegicus
F 7.2 % Rattus norvegicus
T1/2 7.3 hr Rattus norvegicus

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 = 2.0 nM 8.7 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 2.2 nM 8.66 Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... 30503633
Fatty-acid amide hydrolase 1 IC50 = 8.6 nM 8.07 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 16.0 nM 7.8 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 17.2 nM 7.76 Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... 30503633
Fatty-acid amide hydrolase 1 IC50 = 55.0 nM 7.26 FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Hum... -
Fatty-acid amide hydrolase 1 IC50 = 407.0 nM 6.39 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 ADMET 9
30503633 10.1016/j.bmcl.2018.11.048 Fatty-acid amide hydrolase 1 2

Data from ChEMBL 36 via Core Engine