Compound Detail
CHEMBL2158989
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CC(C)(C)c1ccc(CN2CCN(C(=S)Sc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2158989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XULZCLWLNCEQIA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
5.00
ALogP
7
HBA
0
HBD
92.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monoglyceride lipase CHEMBL4191 | IC50 | 6.81 | 6.81 | 154.9 | 2 |
| Fatty-acid amide hydrolase 1 CHEMBL2243 | IC50 | 5.76 | 5.76 | 1737.8 | 1 |
| Fatty-acid amide hydrolase 1 CHEMBL3229 | IC50 | 5.76 | 5.76 | 1738.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monoglyceride lipase | IC50 | = | 154.88 | nM | 6.81 | Inhibition of human recombinant MAGL using [3H]-2-OG as substrate after 10 mins ... | 22651858 |
| Monoglyceride lipase | IC50 | = | 155.0 | nM | 6.81 | Inhibition of human MAGL | 32429662 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 1737.8 | nM | 5.76 | Inhibition of human recombinant FAAH assessed as conversion of [3H]AEA to [3H]et... | 22651858 |
| Fatty-acid amide hydrolase 1 | IC50 | = | 1738.0 | nM | 5.76 | Inhibition of rat FAAH | 32429662 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22651858 | 10.1021/jm3006004 | Monoglyceride lipase | 10 |
| 22651858 | 10.1021/jm3006004 | Fatty-acid amide hydrolase 1 | 1 |
| 22651858 | 10.1021/jm3006004 | Unchecked | 1 |
| 32429662 | 10.1021/acs.jmedchem.9b02137 | Fatty-acid amide hydrolase 1 | 1 |
| 32429662 | 10.1021/acs.jmedchem.9b02137 | Monoglyceride lipase | 1 |
Data from ChEMBL 36 via Core Engine