Compound Detail
CHEMBL5591381
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O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2ccc(F)cc2)N1C1CCN(C(=O)n2cncn2)CC1
Basic Information
| ChEMBL ID | CHEMBL5591381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGVKNJMFMGKBIW-FGZHOGPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
2.95
ALogP
7
HBA
0
HBD
89.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL3321 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Monoglyceride lipase CHEMBL4191 | IC50 | 7.85 | 7.85 | 14.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycero... | 38241614 |
| Monoglyceride lipase | IC50 | = | 14.17 | nM | 7.85 | Inhibition of human recombinant MAGL (1 to 303 residues) expressed in human HeLa... | 38241614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38241614 | 10.1021/acs.jmedchem.3c01278 | Monoglyceride lipase | 11 |
Data from ChEMBL 36 via Core Engine