Compound Detail
CHEMBL159559
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COc1ccc(SC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL159559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQQHBXRFOPXSPR-PLNGDYQASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.41
ALogP
8
HBA
1
HBD
121.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Kd 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Homo sapiens CHEMBL372 | Kd | 6.8 | 6.8 | 158.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 40.0 | nM | 7.4 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Homo sapiens | Kd | = | 158.49 | nM | 6.8 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7861416 | 10.1021/jm00004a014 | Homo sapiens | 1 |
| 7861416 | 10.1021/jm00004a014 | Thromboxane-A synthase | 1 |
| 7861416 | 10.1021/jm00004a014 | Prostacyclin synthase | 1 |
Data from ChEMBL 36 via Core Engine