Compound Detail
CHEMBL5629990
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CCCCCCC(CCCC(O)CCCCCCCCCCCCCC(O)C(=O)O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5629990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MAOAAQNJFDDMQL-JLCZPCJSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
955.1
MW (Da)
2.26
ALogP
19
HBA
9
HBD
307.1
PSA (Ų)
0.03
QED
3
Ro5 Violations
33
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CD44 antigen CHEMBL3232692 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CD44 antigen | IC50 | = | 24000.0 | nM | 4.62 | Displacement of fluorescein conjugated HA from human CD44 expressed in HEK293 ce... | 37413883 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37413883 | 10.1016/j.ejmech.2023.115570 | CD44 antigen | 1 |
Data from ChEMBL 36 via Core Engine