Compound Detail
CHEMBL4098428
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CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCn3ccnc3)cc1OC2(C)C
Basic Information
| ChEMBL ID | CHEMBL4098428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJRVVIKOSPKUCK-WOJBJXKFSA-N |
3
Targets
7
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
5.11
ALogP
6
HBA
1
HBD
73.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.92
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.92 | 8.905 | 1.2 | 2 |
| Cannabinoid receptor 2 CHEMBL5373 | Ki | 8.7 | 8.69 | 2.0 | 2 |
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 8.47 | 8.47 | 3.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.517 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in... | 25470070 |
| Cannabinoid receptor 2 | Ki | = | 1.2 | nM | 8.92 | Binding Assay: All the cannabinoids discussed in this invention are tested for t... | - |
| Cannabinoid receptor 2 | Ki | = | 1.3 | nM | 8.89 | Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells ... | 25470070 |
| Cannabinoid receptor 2 | Ki | = | 2.0 | nM | 8.7 | Binding Assay: All the cannabinoids discussed in this invention are tested for t... | - |
| Cannabinoid receptor 2 | Ki | = | 2.1 | nM | 8.68 | Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells ... | 25470070 |
| Cannabinoid receptor 1 | Ki | = | 3.4 | nM | 8.47 | Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scinti... | 25470070 |
| Cannabinoid receptor 1 | Ki | = | 3.4 | nM | 8.47 | Binding Assay: All the cannabinoids discussed in this invention are tested for t... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25470070 | 10.1021/jm501165d | Cannabinoid receptor 1 | 2 |
| 25470070 | 10.1021/jm501165d | Cannabinoid receptor 2 | 2 |
| 25470070 | 10.1021/jm501165d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine