Compound Detail
CHEMBL3356981
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O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
Basic Information
| ChEMBL ID | CHEMBL3356981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHQBITYMJGNMLN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
5.10
ALogP
8
HBA
0
HBD
109.6
PSA (Ų)
0.35
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL4191 | IC50 | 7.38 | 7.38 | 41.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 41.69 | nM | 7.38 | Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... | 25282655 |
| Monoglyceride lipase | IC50 | = | 42.0 | nM | 7.38 | Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... | 25282655 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25282655 | 10.1016/j.bmc.2014.09.012 | Monoglyceride lipase | 2 |
| 25282655 | 10.1016/j.bmc.2014.09.012 | Fatty-acid amide hydrolase 1 | 1 |
Data from ChEMBL 36 via Core Engine