Compound Detail
CHEMBL512531
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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)c3cccc(F)c3)cc1OC2(C)C
Basic Information
| ChEMBL ID | CHEMBL512531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKKCHJJZMJZQEO-WOJBJXKFSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
6.47
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.61
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 9.05 | 9.05 | 0.9 | 2 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 8.28 | 8.28 | 5.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 0.9 | nM | 9.05 | Binding affinity to CB2 receptor | 19250829 |
| Cannabinoid receptor 2 | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells | 18524604 |
| Cannabinoid receptor 1 | Ki | = | 5.26 | nM | 8.28 | Binding affinity to CB1 receptor | 19250829 |
| Cannabinoid receptor 1 | Ki | = | 5.26 | nM | 8.28 | Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells | 18524604 |
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 |
| 18524604 | 10.1016/j.bmc.2008.05.034 | Cannabinoid receptor 2 | 1 |
| 18524604 | 10.1016/j.bmc.2008.05.034 | Unchecked | 1 |
| 18524604 | 10.1016/j.bmc.2008.05.034 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine