Compound Detail
CHEMBL1259092
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CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2C[C@@H](O)CC[C@H]21
Basic Information
| ChEMBL ID | CHEMBL1259092 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYVNIVQCBPNSMZ-IPMKNSEASA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
6.18
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 8.82 | 8.82 | 1.5 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.79 | 8.79 | 1.6 | 1 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 8.78 | 8.78 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]CP55940 from rat brain CB1 receptor | 20925434 |
| Cannabinoid receptor 1 | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]-CP-55,940 from CB1R in rat brain membranes measured by radi... | 35051750 |
| Cannabinoid receptor 2 | Ki | = | 1.63 | nM | 8.79 | Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells | 20925434 |
| Cannabinoid receptor 2 | Ki | = | 1.67 | nM | 8.78 | Displacement of [3H]CP55940 from mouse spleen CB2 receptor | 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 |
| 35051750 | 10.1016/j.ejmech.2021.114027 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine