Compound Detail
CHEMBL4203180
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C[C@H](/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H](C)CO)/C=C\CCCOc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4203180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJWJOWYBUFPMFV-WFEQAXAMSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
439.6
MW (Da)
6.15
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 1 CHEMBL3571 | Ki | 7.19 | 7.135 | 65.0 | 2 |
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.54 | 6.54 | 286.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 1 | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absenc... | 30196704 |
| Cannabinoid receptor 1 | Ki | = | 83.0 | nM | 7.08 | Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in presen... | 30196704 |
| Cannabinoid receptor 2 | Ki | = | 286.0 | nM | 6.54 | Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell m... | 30196704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30196704 | 10.1021/acs.jmedchem.8b00611 | Cannabinoid receptor 1 | 2 |
| 30196704 | 10.1021/acs.jmedchem.8b00611 | Cannabinoid receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine