Compound Detail
CHEMBL292851
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O=C(O)/C=C/c1ccc(-c2nc(-c3ccc(/C=C/C(=O)NCCCc4ccccc4)cc3)c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL292851 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YINDYXPTKYLHLB-FWSOMWAYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
666.7
MW (Da)
6.85
ALogP
6
HBA
4
HBD
154.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 4.68 | 4.34 | 21000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 21000.0 | nM | 4.68 | Inhibitory activity against P-selectin using cell-selectin protein assay | 11405647 |
| P-selectin | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against P-selectin using ELISA-based assay | 11405647 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11405647 | 10.1021/jm000508c | P-selectin | 3 |
| 11405647 | 10.1021/jm000508c | E-selectin | 1 |
Data from ChEMBL 36 via Core Engine