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Compound Detail

CHEMBL4435479

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CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cccc(O)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435479
Phase Preclinical
Structure Type MOL
InChI Key HDLDYSDNTPFALY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
4.25
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25NO3
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.80

Activity Summary

IC50 2 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 6.86 6.855 138.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 138.0 nM 6.86 Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins 30715876
Monoglyceride lipase IC50 = 142.0 nM 6.85 Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate inc... 33045662

Literature References

PubMed DOI Target Context # Activities
30715876 10.1021/acs.jmedchem.8b01483 Monoglyceride lipase 1
33045662 10.1016/j.ejmech.2020.112857 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine