Compound Detail
CHEMBL208548
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C[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCOC(=O)c1cc(I)ccc1N=[N+]=[N-]
Basic Information
| ChEMBL ID | CHEMBL208548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOZSROHJXDJOTN-NXSKXAQUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
606.5
MW (Da)
6.84
ALogP
5
HBA
2
HBD
124.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]CP-55-940 from human recombinant CB2 receptor in COS cells | 16682198 |
| Cannabinoid receptor 1 | Ki | = | 570.0 | nM | 6.24 | Displacement of [3H]CP-55-940 from human recombinant CB1 receptor in COS cells | 16682198 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19161308 | 10.1021/jm8011382 | HUVEC | 11 |
| 19161308 | 10.1021/jm8011382 | 72 kDa type IV collagenase | 7 |
| 19161308 | 10.1021/jm8011382 | Matrix metalloproteinase-9 | 7 |
| 16682198 | 10.1016/j.bmcl.2006.04.059 | Cannabinoid receptor 2 | 1 |
| 16682198 | 10.1016/j.bmcl.2006.04.059 | Cannabinoid receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine