Compound Detail
CHEMBL4450500
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Basic Information
| ChEMBL ID | CHEMBL4450500 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXQBHPWGXXQTIO-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
311.8
MW (Da)
4.98
ALogP
1
HBA
3
HBD
56.9
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Kd 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Kd | 8.85 | 8.85 | 1.4 | 1 |
| Cannabinoid receptor 1 CHEMBL3037 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 6.77 | 6.77 | 169.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Kd | = | 1.4 | nM | 8.85 | Displacement of [3H]CP55,940 from human CB1 receptor | 31596583 |
| Cannabinoid receptor 1 | IC50 | = | 40.0 | nM | 7.4 | Allosteric antagonist activity at mouse CB1 receptor by GTPgammaS assay | 31596583 |
| Cannabinoid receptor 1 | IC50 | = | 169.0 | nM | 6.77 | Allosteric antagonist activity at human CB1 receptor by Ca2+ assay | 31596583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31596583 | 10.1021/acs.jmedchem.9b01161 | Cannabinoid receptor 1 | 3 |
Data from ChEMBL 36 via Core Engine