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Compound Detail

CHEMBL4753368

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CC(C)c1ccc(C(=O)C2CCN(C(=O)c3cncc(O)c3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4753368
Phase Preclinical
Structure Type MOL
InChI Key NIMLENUAKZSSQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.65
ALogP
4
HBA
1
HBD
70.5
PSA (Ų)
0.85
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 C21H24N2O3
MW 352.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 2000.0 nM 5.7 Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate inc... 33045662

Literature References

PubMed DOI Target Context # Activities
33045662 10.1016/j.ejmech.2020.112857 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine