Compound Detail
CHEMBL596579
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O=S(=O)(c1ccccc1F)c1cc(Cl)ccc1S(=O)(=O)N1CCC2(CC1)CC2NS(=O)(=O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL596579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGHYLQCCZKDSKS-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
591.0
MW (Da)
3.29
ALogP
6
HBA
1
HBD
117.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.77
IC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 8.77 | 8.77 | 1.7 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.6 | 5.6 | 2500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 1.7 | nM | 8.77 | Binding affinity to human CB2 receptor | 20005710 |
| Cannabinoid receptor 2 | Ki | = | 1.7 | nM | 8.77 | Displacement of [3H]CP 55940 from human CB2 receptor in cell free system | 21183257 |
| Cytochrome P450 2C9 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of CYP2C9 | 20005710 |
| Cannabinoid receptor 1 | Ki | = | 2500.0 | nM | 5.6 | Binding affinity to human CB1 receptor | 20005710 |
| Cannabinoid receptor 1 | Ki | = | 2500.0 | nM | 5.6 | 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 |
| 20005710 | 10.1016/j.bmcl.2009.11.084 | Cytochrome P450 2C9 | 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