Compound Detail
CHEMBL3215363
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CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-])NC(=O)CCCCCCCCCCCCCCC.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3215363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQMQBQGXSBXDFG-BNLRPLMFSA-L |
| Parent Compound | CHEMBL3306470 |
| Active Moiety | CHEMBL3306470 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
950.3
MW (Da)
9.27
ALogP
12
HBA
5
HBD
224.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
40
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 100.0 | nM | 7.0 | In vitro inhibitory concentration against Selectin P in a cell-free binding assa... | 9379443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379443 | 10.1021/jm9606960 | P-selectin | 1 |
Data from ChEMBL 36 via Core Engine