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Compound Detail

CHEMBL3087181

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O=C(N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3087181
Phase Preclinical
Structure Type MOL
InChI Key CLSNATLUIXZPMV-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
3.25
ALogP
8
HBA
0
HBD
87.9
PSA (Ų)
0.63
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 C23H22N4O5
MW 434.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.51

Activity Summary

IC50 12 meas. best 9.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL3321
 IC50 9.67 9.67 0.2 1
Monoglyceride lipase
CHEMBL5774
 IC50 9.56 9.56 0.3 2
Monoglyceride lipase
CHEMBL4191
 IC50 9.44 9.432 0.4 5
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 5.32 5.32 4786.3 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 0.214 nM 9.67 Inhibition of rat MAGL 27766867
Monoglyceride lipase IC50 = 0.275 nM 9.56 Inhibition of mouse MAGL 27766867
Monoglyceride lipase IC50 = 0.275 nM 9.56 Inhibition of mouse MAGL 32429662
Monoglyceride lipase IC50 = 0.3631 nM 9.44 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... 25282655
Monoglyceride lipase IC50 = 0.3631 nM 9.44 Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate asse... 25752982
Monoglyceride lipase IC50 = 0.36 nM 9.44 Inhibition of human recombinant MAGL using 2-arachidonoylglycerol substrate asse... 25752982
Monoglyceride lipase IC50 = 0.363 nM 9.44 Inhibition of human MAGL 27766867
Monoglyceride lipase IC50 = 0.4 nM 9.4 Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... 25282655
Fatty-acid amide hydrolase 1 IC50 = 4786.3 nM 5.32 Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as... 25282655
Fatty-acid amide hydrolase 1 IC50 = 4800.0 nM 5.32 Inhibition of human recombinant FAAH expressed in COS7 cells using anandamide as... 25282655
Fatty-acid amide hydrolase 1 IC50 = 4786.3 nM 5.32 Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioac... 25752982
Fatty-acid amide hydrolase 1 IC50 = 4800.0 nM 5.32 Inhibition of human FAAH using [ethanolamine 1-3H] substrate assessed as radioac... 25752982

Literature References

PubMed DOI Target Context # Activities
27766867 10.1021/acs.jmedchem.6b00538 Monoglyceride lipase 3
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
25752982 10.1016/j.bmcl.2015.02.037 Fatty-acid amide hydrolase 1 2
25752982 10.1016/j.bmcl.2015.02.037 Monoglyceride lipase 2
27766867 10.1021/acs.jmedchem.6b00538 Unchecked 2
24083878 10.1021/jm400923s Fatty-acid amide hydrolase 1 1
25282655 10.1016/j.bmc.2014.09.012 Unchecked 1
32429662 10.1021/acs.jmedchem.9b02137 Monoglyceride lipase 1
27267002 10.1016/j.ejmech.2016.05.038 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine