Compound Detail
CHEMBL1800730
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CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)COC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL1800730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJVYLKLATYSWHG-CHDWYJDFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
718.0
MW (Da)
6.98
ALogP
8
HBA
4
HBD
143.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cannabinoid receptor 2 CHEMBL253 | Ki | 6.42 | 6.42 | 379.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cannabinoid receptor 2 | Ki | = | 379.0 | nM | 6.42 | Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK-293-EBNA c... | 21675776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21675776 | 10.1021/jm2004392 | Cannabinoid receptor 1 | 1 |
| 21675776 | 10.1021/jm2004392 | Cannabinoid receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine