Compound Detail
CHEMBL181843
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COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL181843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFYYUKISGBGOGR-HNNXBMFYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
4.11
ALogP
7
HBA
1
HBD
115.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 9.52 | 9.52 | 0.3 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.63 | 6.63 | 235.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 0.3 | nM | 9.52 | Binding affinity for cannabinoid receptor 2 was determined by using [35S]GTP-gam... | 15664857 |
| Cannabinoid receptor 1 | Ki | = | 235.0 | nM | 6.63 | 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