Compound Detail
CHEMBL602499
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O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL602499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGVVCSZODUSUMM-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
4.78
ALogP
5
HBA
0
HBD
75.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL5774 | IC50 | 6.7 | 6.625 | 200.0 | 2 |
| Monoglyceride lipase CHEMBL4191 | IC50 | 6.46 | 6.46 | 346.7 | 2 |
| Monoacylglycerol lipase ABHD6 CHEMBL5010 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Monoglyceride lipase CHEMBL3321 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3455 | IC50 | 5.27 | 5.27 | 5410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of MAGL in mouse brain membrane | 20099888 |
| Monoglyceride lipase | IC50 | = | 282.0 | nM | 6.55 | Inhibition of mouse MAGL | 27766867 |
| Monoglyceride lipase | IC50 | = | 346.74 | nM | 6.46 | Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... | 25282655 |
| Monoglyceride lipase | IC50 | = | 347.0 | nM | 6.46 | Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as sub... | 25282655 |
| Monoacylglycerol lipase ABHD6 | IC50 | = | 900.0 | nM | 6.05 | Inhibition of ABHD6 in mouse brain membrane | 20099888 |
| Monoglyceride lipase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of rat MAGL | 27766867 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 5410.0 | nM | 5.27 | Inhibition of FAAH in mouse brain membrane | 20099888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25282655 | 10.1016/j.bmc.2014.09.012 | Monoglyceride lipase | 2 |
| 27766867 | 10.1021/acs.jmedchem.6b00538 | Monoglyceride lipase | 2 |
| 20099888 | 10.1021/jm9016976 | Fatty-acid amide hydrolase 1 | 1 |
| 20099888 | 10.1021/jm9016976 | Monoglyceride lipase | 1 |
| 20099888 | 10.1021/jm9016976 | Monoacylglycerol lipase ABHD6 | 1 |
| 20099888 | 10.1021/jm9016976 | Unchecked | 1 |
| 19029917 | 10.1038/nchembio.129 | Fatty-acid amide hydrolase 1 | 1 |
| 19029917 | 10.1038/nchembio.129 | Monoglyceride lipase | 1 |
| 19029917 | 10.1038/nchembio.129 | Monoacylglycerol lipase ABHD6 | 1 |
| 25282655 | 10.1016/j.bmc.2014.09.012 | Fatty-acid amide hydrolase 1 | 1 |
Data from ChEMBL 36 via Core Engine