Compound Detail
CHEMBL3353451
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COc1ccc(-c2cnc3c(c2)cc(C(=O)NC2CCC(C)CC2)c(=O)n3CCN2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3353451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KATATUKOZWWQRI-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
3.71
ALogP
7
HBA
1
HBD
85.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.27
Ki 1 meas. best 8.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.83 | 8.83 | 1.5 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 1.47 | nM | 8.83 | Displacement of [3H]CP-55,940 from human recombinant CB2R expressed in HEK-293 c... | 25272206 |
| Cannabinoid receptor 2 | IC50 | = | 54.0 | nM | 7.27 | Antagonist activity at human recombinant CB2R expressed in U2OS cells assessed a... | 25272206 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25272206 | 10.1021/jm500807e | Cannabinoid receptor 2 | 3 |
| 25272206 | 10.1021/jm500807e | Cannabinoid receptor 1 | 1 |
| 25272206 | 10.1021/jm500807e | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine