Compound Detail
CHEMBL459730
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N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
Basic Information
| ChEMBL ID | CHEMBL459730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQIBXTHHXDTIBJ-OAQYLSRUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
3.72
ALogP
4
HBA
1
HBD
111.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.55
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 0.5 | nM | 9.3 | Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay | 18754613 |
| Cannabinoid receptor 1 | IC50 | = | 2.8 | nM | 8.55 | Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay | 18754613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18754613 | 10.1021/jm800329z | Cannabinoid receptor 2 | 2 |
| 18754613 | 10.1021/jm800329z | Histamine H2 receptor | 2 |
| 18754613 | 10.1021/jm800329z | Histamine H3 receptor | 2 |
| 18754613 | 10.1021/jm800329z | Cannabinoid receptor 1 | 2 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 1D | 1 |
| 18754613 | 10.1021/jm800329z | Beta-2 adrenergic receptor | 1 |
| 18754613 | 10.1021/jm800329z | Beta-3 adrenergic receptor | 1 |
| 18754613 | 10.1021/jm800329z | Alpha-2A adrenergic receptor | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 2A | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 5A | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 1A | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 1B | 1 |
| 18754613 | 10.1021/jm800329z | Beta-1 adrenergic receptor | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 1E | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 2B | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 2C | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 3A | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 6 | 1 |
| 18754613 | 10.1021/jm800329z | 5-hydroxytryptamine receptor 7 | 1 |
| 18754613 | 10.1021/jm800329z | Alpha-1A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine