Compound Detail
CHEMBL62853
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CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(-c4cc(C(=O)O)on4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL62853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGCOXELBRWEQRV-OQIGUVFWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
771.0
MW (Da)
11.47
ALogP
6
HBA
4
HBD
158.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 6.89 | 5.8533 | 130.0 | 3 |
| E-selectin CHEMBL3890 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity against P-selectin using ELISA-based assay | 11405647 |
| P-selectin | IC50 | = | 2700.0 | nM | 5.57 | Inhibitory activity against P-selectin using cell-selectin protein assay | 11405647 |
| P-selectin | IC50 | = | 8000.0 | nM | 5.1 | Inhibitory activity against P-selectin using cell-cell assay | 11405647 |
| E-selectin | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory activity against Selectin E using cell-cell 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