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Compound Detail

CHEMBL4542020

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O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)c2cccc(O)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542020
Phase Preclinical
Structure Type MOL
InChI Key HUVHDZUSRCGPMV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.90
ALogP
5
HBA
1
HBD
76.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO5
MW 367.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 1000.0 nM 6.0 Inhibition of human recombinant MAGL using 4-NPA as substrate after 30 mins 30715876

Literature References

PubMed DOI Target Context # Activities
30715876 10.1021/acs.jmedchem.8b01483 Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine