Compound Detail
CHEMBL159778
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CSc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL159778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXUSMUFYBFYEOX-PLNGDYQASA-N |
3
Targets
3
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 2 meas. best 7.66
Kd 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Prostacyclin synthase CHEMBL4428 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Kd | = | 4.467 | nM | 8.35 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Thromboxane-A synthase | IC50 | = | 22.0 | nM | 7.66 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Prostacyclin synthase | IC50 | = | 5000.0 | nM | 5.3 | In vitro inhibition of Prostaglandin I2 synthase from human blood platelet micro... | 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