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Compound Detail

CHEMBL3352862

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O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3352862
Phase Preclinical
Structure Type MOL
InChI Key PVDHFGSVZJMTCK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.50
ALogP
5
HBA
0
HBD
75.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O4
MW 417.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

IC50 2 meas. best 6.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 6.59 6.59 257.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 257.04 nM 6.59 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... 25282655
Monoglyceride lipase IC50 = 257.0 nM 6.59 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... 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 1

Data from ChEMBL 36 via Core Engine