Compound Detail
CHEMBL250626
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CC1CCN(C(=O)c2ccc3c(c2)c2c(n3S(=O)(=O)c3ccccc3)CN(C3CCCC3)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL250626 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIJUGYAVUFBZEW-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.7
MW (Da)
5.01
ALogP
5
HBA
0
HBD
62.6
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.75
EC50 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | EC50 | 7.81 | 7.81 | 15.6 | 1 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 7.75 | 7.75 | 17.9 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.59 | 6.59 | 259.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | EC50 | = | 15.6 | nM | 7.81 | Agonist activity at human CB2 receptor by GTPgamma[35S] assay | 17884494 |
| Cannabinoid receptor 2 | Ki | = | 17.9 | nM | 7.75 | Binding affinity to human CB2 receptor | 17884494 |
| Cannabinoid receptor 1 | Ki | = | 259.0 | nM | 6.59 | Binding affinity to human CB1 receptor | 17884494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17884494 | 10.1016/j.bmcl.2007.09.019 | Cannabinoid receptor 2 | 3 |
| 17884494 | 10.1016/j.bmcl.2007.09.019 | Cannabinoid receptor 1 | 1 |
| 17884494 | 10.1016/j.bmcl.2007.09.019 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine