Compound Detail
CHEMBL5575324
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CCCCCCCCCCCC[C@@H]1OC[C@H]([C@@H]2O[C@@H](OC[C@H](O)COC(=O)CCCCCCCCCCC)[C@H](O)[C@H]2O)O1
Basic Information
| ChEMBL ID | CHEMBL5575324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAUMENRYIMZAQB-NAHATQNNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
616.9
MW (Da)
6.33
ALogP
9
HBA
3
HBD
123.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 2 CHEMBL4163 | EC50 | 9.94 | 9.94 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 2 | EC50 | = | 0.116 | nM | 9.94 | Agonist activity at TLR2 in PMA-differentiated human THP-1 cells assessed as inc... | 38996365 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38996365 | 10.1021/acs.jmedchem.4c00886 | Toll-like receptor 2 | 2 |
| 38996365 | 10.1021/acs.jmedchem.4c00886 | Toll-like receptor 1/2 | 1 |
| 38996365 | 10.1021/acs.jmedchem.4c00886 | TLR2/TLR6 | 1 |
Data from ChEMBL 36 via Core Engine