Compound Detail
CHEMBL496091
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Basic Information
| ChEMBL ID | CHEMBL496091 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXHXLZHBDIEPER-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.9
MW (Da)
4.11
ALogP
6
HBA
0
HBD
76.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.08
IC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 0.83 | nM | 9.08 | Antagonist activity at human CB1 receptor expressed in SF9 cells assessed as inh... | 18448340 |
| Cannabinoid receptor 1 | Ki | = | 0.83 | nM | 9.08 | Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of C... | 18448340 |
| Cannabinoid receptor 1 | IC50 | = | 4.2 | nM | 8.38 | Inverse agonist at human CB1 receptor expressed in SF9 cells assessed as decreas... | 18448340 |
| Cannabinoid receptor 2 | Ki | = | 1900.0 | nM | 5.72 | Antagonist activity at human CB2 receptor in SF9 cells assessed as inhibition of... | 18448340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Cannabinoid receptor 1 | 3 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | No relevant target | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Cytochrome P450 3A4 | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Rattus norvegicus | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Cannabinoid receptor 2 | 1 |
| 18448340 | 10.1016/j.bmcl.2008.04.022 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine