Compound Detail
CHEMBL352668
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Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL352668 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGBBXLWOWUXXFE-PLNGDYQASA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.5
MW (Da)
5.00
ALogP
7
HBA
1
HBD
121.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Kd 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | Kd | 8.43 | 8.385 | 3.7 | 2 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.72 | 7.645 | 19.0 | 2 |
| Prostacyclin synthase CHEMBL4428 | IC50 | 4.55 | 4.515 | 28000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Kd | = | 3.715 | nM | 8.43 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Homo sapiens | Kd | = | 4.571 | nM | 8.34 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Thromboxane-A synthase | IC50 | = | 19.0 | nM | 7.72 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Thromboxane-A synthase | IC50 | = | 27.0 | nM | 7.57 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Prostacyclin synthase | IC50 | = | 28000.0 | nM | 4.55 | In vitro inhibition of Prostaglandin I2 synthase from human blood platelet micro... | 7861416 |
| Prostacyclin synthase | IC50 | = | 33000.0 | nM | 4.48 | In vitro inhibition of Prostaglandin I2 synthase from human blood platelet micro... | 7861416 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7861416 | 10.1021/jm00004a014 | Rattus norvegicus | 24 |
| 7861416 | 10.1021/jm00004a014 | Thromboxane-A synthase | 15 |
| 7861416 | 10.1021/jm00004a014 | Canis familiaris | 12 |
| 7861416 | 10.1021/jm00004a014 | Homo sapiens | 3 |
| 7861416 | 10.1021/jm00004a014 | Prostacyclin synthase | 3 |
Data from ChEMBL 36 via Core Engine