Compound Detail
CHEMBL4437352
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CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnn(-c3ccc(Cl)c(Cl)c3)c1-2
Basic Information
| ChEMBL ID | CHEMBL4437352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMZKSCKVWMBBLG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
8.73
ALogP
4
HBA
0
HBD
36.3
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 5.65 | 5.65 | 2256.0 | 1 |
| Cannabinoid receptor 1 CHEMBL218 | Ki | 5.63 | 5.63 | 2324.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 2256.0 | nM | 5.65 | Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell me... | 27309150 |
| Cannabinoid receptor 1 | Ki | = | 2324.0 | nM | 5.63 | Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA ce... | 27309150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309150 | 10.1021/acs.jmedchem.6b00397 | Cannabinoid receptor 1 | 1 |
| 27309150 | 10.1021/acs.jmedchem.6b00397 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine