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Compound Detail

CHEMBL3356956

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O=C(N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1cncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356956
Phase Preclinical
Structure Type MOL
InChI Key DAHGNJMKRWHRFF-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
2.65
ALogP
5
HBA
0
HBD
54.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.23

Activity Summary

IC50 6 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL5774
 IC50 9.51 9.51 0.3 1
Monoglyceride lipase
CHEMBL3321
 IC50 9.23 9.23 0.6 1
Monoglyceride lipase
CHEMBL4191
 IC50 8.89 8.885 1.3 2
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 6.35 6.345 446.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 0.309 nM 9.51 Inhibition of mouse MAGL 27766867
Monoglyceride lipase IC50 = 0.589 nM 9.23 Inhibition of rat MAGL 27766867
Monoglyceride lipase IC50 = 1.3 nM 8.89 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... 25282655
Monoglyceride lipase IC50 = 1.318 nM 8.88 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... 25282655
Fatty-acid amide hydrolase 1 IC50 = 446.68 nM 6.35 Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as... 25282655
Fatty-acid amide hydrolase 1 IC50 = 452.0 nM 6.34 Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as... 25282655

Literature References

PubMed DOI Target Context # Activities
25282655 10.1016/j.bmc.2014.09.012 Monoglyceride lipase 2
25282655 10.1016/j.bmc.2014.09.012 Fatty-acid amide hydrolase 1 2
27766867 10.1021/acs.jmedchem.6b00538 Monoglyceride lipase 2

Data from ChEMBL 36 via Core Engine