Compound Detail
CHEMBL3234699
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CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCc2ccccn2)s1
Basic Information
| ChEMBL ID | CHEMBL3234699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYHRWJVBTARQAN-UZZGYCMZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
5.76
ALogP
6
HBA
0
HBD
65.7
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.22
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cannabinoid receptor 2 CHEMBL2470 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 1.0 | nM | 9.0 | Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells b... | 23865723 |
| Cannabinoid receptor 2 | Ki | = | 6.0 | nM | 8.22 | Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors we... | - |
| Cannabinoid receptor 2 | Ki | = | 20.0 | nM | 7.7 | Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors we... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23865723 | 10.1021/jm4005626 | Cannabinoid receptor 2 | 1 |
| 23865723 | 10.1021/jm4005626 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine