Compound Detail
CHEMBL293833
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CCCCCCN(CCCCCC)C(=O)/C=C/c1ccc(-c2[nH]cnc2-c2ccc(/C=C/C(=O)O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL293833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTEFEBULCAAQCL-YHARCJFQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.7
MW (Da)
7.84
ALogP
3
HBA
2
HBD
86.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P-selectin CHEMBL5378 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
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 |
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