Compound Detail
CHEMBL3351093
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CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC
Basic Information
| ChEMBL ID | CHEMBL3351093 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMQIBXWOWKDTLX-RIZGBDIVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
828.2
MW (Da)
7.21
ALogP
9
HBA
7
HBD
203.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
37
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| L-selectin CHEMBL3161 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Selectin P binding | 9784103 |
| L-selectin | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Selectin L binding | 9784103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9784103 | 10.1021/jm980267x | E-selectin | 1 |
| 9784103 | 10.1021/jm980267x | P-selectin | 1 |
| 9784103 | 10.1021/jm980267x | L-selectin | 1 |
Data from ChEMBL 36 via Core Engine