Compound Detail
CHEMBL302139
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CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]c(-c3ccc(C4=NOC(C(=O)O)C4)cc3)nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL302139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWAWRLLRDPZTQI-OQIGUVFWSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
773.0
MW (Da)
10.70
ALogP
6
HBA
4
HBD
154.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 6.54 | 5.74 | 290.0 | 4 |
| E-selectin CHEMBL3890 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 290.0 | nM | 6.54 | Inhibitory activity against P-selectin using ELISA-based assay | 11405647 |
| P-selectin | IC50 | = | 300.0 | nM | 6.52 | Inhibition of P-selectin (unknown origin) incubated for 30 mins by ELISA | 31376564 |
| P-selectin | IC50 | = | 9000.0 | nM | 5.05 | Inhibitory activity against P-selectin using cell-selectin protein assay | 11405647 |
| P-selectin | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory activity against P-selectin using cell-cell assay | 11405647 |
| E-selectin | IC50 | = | 30000.0 | nM | 4.52 | 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 |
| 31376564 | 10.1016/j.ejmech.2019.07.064 | P-selectin | 1 |
Data from ChEMBL 36 via Core Engine