Compound Detail
CHEMBL513417
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CC(=O)Nc1cccc(C(C)(C)c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)c1
Basic Information
| ChEMBL ID | CHEMBL513417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMHDPRHDMOFAGT-FGZHOGPDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
419.6
MW (Da)
6.29
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.58
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.87 | 7.87 | 13.6 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 7.86 | 7.86 | 13.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 13.6 | nM | 7.87 | Binding affinity to CB2 receptor | 19250829 |
| Cannabinoid receptor 1 | Ki | = | 13.7 | nM | 7.86 | Binding affinity to CB1 receptor | 19250829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250829 | 10.1016/j.bmc.2008.11.059 | Cannabinoid receptor 2 | 1 |
| 19250829 | 10.1016/j.bmc.2008.11.059 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine