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Compound Detail

CHEMBL4216513

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

Basic Information

ChEMBL ID CHEMBL4216513
Phase Preclinical
Structure Type MOL
InChI Key TYQVLGJXZHUWNZ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
3.30
ALogP
8
HBA
0
HBD
87.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O5
MW 432.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.56

Activity Summary

IC50 3 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL5774
 IC50 9.72 9.72 0.2 1
Monoglyceride lipase
CHEMBL3321
 IC50 9.57 9.57 0.3 1
Monoglyceride lipase
CHEMBL4191
 IC50 9.25 9.25 0.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 0.191 nM 9.72 Inhibition of mouse MAGL 27766867
Monoglyceride lipase IC50 = 0.269 nM 9.57 Inhibition of rat MAGL 27766867
Monoglyceride lipase IC50 = 0.562 nM 9.25 Inhibition of human MAGL 27766867

Literature References

PubMed DOI Target Context # Activities
27766867 10.1021/acs.jmedchem.6b00538 Monoglyceride lipase 3
27766867 10.1021/acs.jmedchem.6b00538 Unchecked 2

Data from ChEMBL 36 via Core Engine