Compound Detail
CHEMBL1259001
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CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCC1
Basic Information
| ChEMBL ID | CHEMBL1259001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWZQRXFHANDODH-RHHFQONYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
382.5
MW (Da)
6.18
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 8.95 | 8.95 | 1.1 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.82 | 7.82 | 15.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 1.13 | nM | 8.95 | Displacement of [3H]CP55940 from rat brain CB1 receptor | 20925434 |
| Cannabinoid receptor 2 | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]CP55940 from mouse spleen CB2 receptor | 20925434 |
| Cannabinoid receptor 2 | Ki | = | 15.1 | nM | 7.82 | Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells | 20925434 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20925434 | 10.1021/jm100641g | Cannabinoid receptor 2 | 2 |
| 20925434 | 10.1021/jm100641g | Cannabinoid receptor 1 | 1 |
| 20925434 | 10.1021/jm100641g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine