Compound Detail
CHEMBL460797
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N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
Basic Information
| ChEMBL ID | CHEMBL460797 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WNIKBWSRQFAMIH-FQEVSTJZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.8
MW (Da)
4.45
ALogP
3
HBA
1
HBD
88.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.99
Ki 1 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.76 | 7.76 | 17.4 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 6.99 | 6.99 | 103.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 17.4 | nM | 7.76 | Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay | 18754613 |
| Cannabinoid receptor 1 | IC50 | = | 103.5 | nM | 6.99 | 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 | Cannabinoid receptor 1 | 2 |
Data from ChEMBL 36 via Core Engine