Compound Detail
CHEMBL4100882
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Cc1c(C(=O)N[C@H]2CCC[C@H](O)C2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4100882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQZHDZPNIATRJV-HKUYNNGSSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
620.5
MW (Da)
5.85
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.96
Ki 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 10.0 | 10.0 | 0.1 | 2 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.96 | 8.93 | 1.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 0.1 | nM | 10.0 | Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in bet... | 29111736 |
| Cannabinoid receptor 1 | Ki | = | 0.1 | nM | 10.0 | Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in bet... | 29111736 |
| Cannabinoid receptor 1 | IC50 | = | 1.1 | nM | 8.96 | Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell m... | 29111736 |
| Cannabinoid receptor 1 | IC50 | = | 1.259 | nM | 8.9 | Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell m... | 29111736 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29111736 | 10.1021/acs.jmedchem.7b00861 | Cannabinoid receptor 1 | 5 |
| 29111736 | 10.1021/acs.jmedchem.7b00861 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine