Compound Detail
CHEMBL180963
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COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NS(=O)(=O)c3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL180963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WQTKIRMKFMOXDA-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
601.7
MW (Da)
4.41
ALogP
8
HBA
1
HBD
132.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.62 | 6.62 | 239.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.07 | 6.07 | 855.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 239.0 | nM | 6.62 | Binding affinity for cannabinoid receptor 2 was determined by using [35S]GTP-gam... | 15664857 |
| Cannabinoid receptor 1 | Ki | = | 855.0 | nM | 6.07 | Binding affinity for cannabinoid receptor 1 | 15664857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664857 | 10.1016/j.bmcl.2004.11.007 | Unchecked | 1 |
| 15664857 | 10.1016/j.bmcl.2004.11.007 | Cannabinoid receptor 1 | 1 |
| 15664857 | 10.1016/j.bmcl.2004.11.007 | Cannabinoid receptor | 1 |
Data from ChEMBL 36 via Core Engine