Compound Detail
CHEMBL4067800
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CCCCS(=O)(=O)Oc1ccc(-n2c(-c3ccc(Cl)cc3Cl)nc(C(=O)NN3CCCCC3)c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL4067800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIILKHHEWYWFGN-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
565.5
MW (Da)
5.79
ALogP
7
HBA
1
HBD
93.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.9
Ki 2 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL218 | Ki | 9.9 | 9.82 | 0.1 | 2 |
| Cannabinoid receptor 1 CHEMBL218 | IC50 | 8.9 | 8.895 | 1.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 0.1259 | nM | 9.9 | Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in bet... | 29111736 |
| Cannabinoid receptor 1 | Ki | = | 0.18 | nM | 9.74 | Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in bet... | 29111736 |
| Cannabinoid receptor 1 | IC50 | = | 1.259 | nM | 8.9 | Antagonist activity at recombinant human CB1 receptor expressed in HEK293 cell m... | 29111736 |
| Cannabinoid receptor 1 | IC50 | = | 1.3 | nM | 8.89 | 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 |
Data from ChEMBL 36 via Core Engine