Compound Detail
CHEMBL599724
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COc1cccc(C(O)(c2cccc(OC)c2)C2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL599724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQMNFHDKMYQSLM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
4.76
ALogP
7
HBA
1
HBD
111.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoacylglycerol lipase ABHD6 CHEMBL5010 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Monoglyceride lipase CHEMBL5774 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3455 | IC50 | 5.23 | 5.23 | 5830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoacylglycerol lipase ABHD6 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of ABHD6 in mouse brain membrane | 20099888 |
| Monoglyceride lipase | IC50 | = | 560.0 | nM | 6.25 | Inhibition of MAGL in mouse brain membrane | 20099888 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 5830.0 | nM | 5.23 | Inhibition of FAAH in mouse brain membrane | 20099888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine