Compound Detail
CHEMBL593434
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C[C@H]1CC(CNS(=O)(=O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(Cl)cc1S(=O)(=O)c1ccccc1F
Basic Information
| ChEMBL ID | CHEMBL593434 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAKGZTFXDAABCL-LSLKUGRBSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
593.0
MW (Da)
3.54
ALogP
6
HBA
1
HBD
117.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.1 | 8.1 | 8.0 | 2 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 6.25 | 6.25 | 560.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 8.0 | nM | 8.1 | Binding affinity to human CB2 receptor | 20005710 |
| Cannabinoid receptor 2 | Ki | = | 8.0 | nM | 8.1 | Displacement of [3H]CP 55940 from human CB2 receptor in cell free system | 21183257 |
| Cannabinoid receptor 1 | Ki | = | 560.0 | nM | 6.25 | Binding affinity to human CB1 receptor | 20005710 |
| Cannabinoid receptor 1 | Ki | = | 560.0 | nM | 6.25 | Displacement of [3H]CP 55940 from human CB1 receptor in cell free system | 21183257 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20005710 | 10.1016/j.bmcl.2009.11.084 | Cannabinoid receptor 2 | 1 |
| 20005710 | 10.1016/j.bmcl.2009.11.084 | Cannabinoid receptor 1 | 1 |
| 21183257 | 10.1016/j.ejmech.2010.11.034 | Cannabinoid receptor 1 | 1 |
| 21183257 | 10.1016/j.ejmech.2010.11.034 | Cannabinoid receptor 2 | 1 |
| 21183257 | 10.1016/j.ejmech.2010.11.034 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine