Compound Detail
CHEMBL445644
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Basic Information
| ChEMBL ID | CHEMBL445644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFOIWGFSCMNLFS-PLNGDYQASA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.96
ALogP
6
HBA
1
HBD
101.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Kd 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Homo sapiens CHEMBL372 | Kd | 8.4 | 8.25 | 4.0 | 2 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.6 | 7.45 | 25.0 | 2 |
| Prostacyclin synthase CHEMBL4428 | IC50 | 4.92 | 4.625 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Homo sapiens | Kd | = | 3.981 | nM | 8.4 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Homo sapiens | Kd | = | 7.943 | nM | 8.1 | In vitro inhibition of U-46,619-induced aggregation of unwashed human platelets. | 7861416 |
| Thromboxane-A synthase | IC50 | = | 25.0 | nM | 7.6 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Thromboxane-A synthase | IC50 | = | 50.0 | nM | 7.3 | In vitro Inhibition of thromboxane synthase from human blood platelet microsomes | 7861416 |
| Prostacyclin synthase | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibition of Prostaglandin I2 synthase from human blood platelet micro... | 7861416 |
| Prostacyclin synthase | IC50 | = | 47000.0 | nM | 4.33 | 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 | 2 |
| 7861416 | 10.1021/jm00004a014 | Thromboxane-A synthase | 2 |
| 7861416 | 10.1021/jm00004a014 | Prostacyclin synthase | 2 |
Data from ChEMBL 36 via Core Engine