Compound Detail
CHEMBL293171
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CCCCCCCCCCCCCCCCNC(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(/C=C/C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL293171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIRGTBAIRYUVNA-CRYYDKFDSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
583.8
MW (Da)
9.45
ALogP
3
HBA
3
HBD
95.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 4.77 | 4.544 | 17000.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P-selectin | IC50 | = | 17000.0 | nM | 4.77 | Inhibitory activity against P-selectin using ELISA-based assay | 11405647 |
| P-selectin | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of P-selectin (unknown origin) incubated for 30 mins by ELISA | 31376564 |
| P-selectin | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of P-selectin (unknown origin) incubated for 30 mins by ELISA | 34146913 |
| P-selectin | IC50 | = | 40000.0 | nM | 4.4 | Inhibitory activity against P-selectin using cell-selectin protein assay | 11405647 |
| P-selectin | IC50 | = | 98000.0 | nM | 4.01 | Inhibitory activity against P-selectin 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 |
| 34146913 | 10.1016/j.ejmech.2021.113561 | P-selectin | 1 |
Data from ChEMBL 36 via Core Engine