Compound Detail
CHEMBL5596213
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CCCC[C@H](OC(=O)CN1CCC(O[N+](=O)[O-])CC1)c1ccccc1C(=O)OCCCCCCOc1ccc(-c2cc(=S)ss2)cc1
Basic Information
| ChEMBL ID | CHEMBL5596213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWEKFXMHFUCGHO-PMERELPUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
702.9
MW (Da)
8.45
ALogP
12
HBA
0
HBD
117.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet CHEMBL4296519 | IC50 | 7.0 | 6.98 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet | IC50 | = | 100.0 | nM | 7.0 | Inhibition of ADP-induced platelet aggregation in New Zealand White rabbit | 38704941 |
| Platelet | IC50 | = | 110.0 | nM | 6.96 | Inhibition of AA-induced platelet aggregation in New Zealand White rabbit | 38704941 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38704941 | 10.1016/j.ejmech.2024.116457 | Platelet | 2 |
Data from ChEMBL 36 via Core Engine