Compound Detail
CHEMBL181868
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COc1ccc(C(=O)N[C@@H](C)c2ccc(S(=O)(=O)c3ccc(OC)cc3S(=O)(=O)c3ccc(OC)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL181868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWLNYVPGRBVZJL-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
4.87
ALogP
8
HBA
1
HBD
125.1
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 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.93 | 5.93 | 1172.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.9 | 5.9 | 1258.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 1172.0 | nM | 5.93 | Binding affinity for cannabinoid receptor 1 | 15664857 |
| Unchecked | Ki | = | 1258.0 | nM | 5.9 | Binding affinity for cannabinoid receptor 2 was determined by using [35S]GTP-gam... | 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