Compound Detail
CHEMBL2159794
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O=C(NC1CCCCC1)c1cc(N2CCN(C(=O)n3nnc4ccccc43)CC2)ccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL2159794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJSYOJOQDGPJLF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
3.19
ALogP
8
HBA
1
HBD
126.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL4191 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human MAGL assessed as [3H]-2-OG hydrolysis preincubated for 30 mi... | 23036333 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 490.0 | nM | 6.31 | Inhibition of human recombinant FAAH assessed as [3H]-AEA hydrolysis preincubate... | 23036333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23036333 | 10.1016/j.bmc.2012.09.011 | Unchecked | 1 |
| 23036333 | 10.1016/j.bmc.2012.09.011 | Fatty-acid amide hydrolase 1 | 1 |
| 23036333 | 10.1016/j.bmc.2012.09.011 | Monoglyceride lipase | 1 |
Data from ChEMBL 36 via Core Engine