Compound Detail
CHEMBL3234698
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Cn1c(C2(C)CC2)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
Basic Information
| ChEMBL ID | CHEMBL3234698 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGEIODBQUGJOLN-BYSQADMESA-N |
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.97
ALogP
6
HBA
1
HBD
78.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.36
EC50 1 meas. best 9.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 9.33 | 9.33 | 0.5 | 1 |
| Cannabinoid receptor 2 CHEMBL2470 | Ki | 8.36 | 8.36 | 4.4 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.57 | 7.57 | 27.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 46.0 | % | Rattus norvegicus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 0.47 | nM | 9.33 | Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells b... | 23865723 |
| Cannabinoid receptor 2 | Ki | = | 4.4 | nM | 8.36 | Displacement of [3H]-CP55940 from rat CB2 receptor expressed in CHO-K1 cells by ... | 23865723 |
| Cannabinoid receptor 2 | Ki | = | 27.0 | nM | 7.57 | Agonist activity at human CB2 receptor assessed as inhibition of forskolin-induc... | 23865723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23865723 | 10.1021/jm4005626 | Cannabinoid receptor 2 | 3 |
| 23865723 | 10.1021/jm4005626 | Rattus norvegicus | 3 |
| 23865723 | 10.1021/jm4005626 | Cannabinoid receptor 1 | 1 |
| 23865723 | 10.1021/jm4005626 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine