Compound Detail
CHEMBL47612
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Basic Information
| ChEMBL ID | CHEMBL47612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RERZIXLSTDSGDC-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
4.04
ALogP
5
HBA
2
HBD
101.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.32
Kd 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL3156 | Kd | 8.85 | 8.85 | 1.4 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.32 | 7.32 | 48.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 1.413 | nM | 8.85 | Compound was tested for TXA2 receptor antagonism by measuring its ability to inh... | - |
| Thromboxane-A synthase | IC50 | = | 48.0 | nM | 7.32 | Activity against human platelet microsome Thromboxane synthase | 9341919 |
| Thromboxane-A synthase | IC50 | = | 48.0 | nM | 7.32 | Inhibitory activity against human platelet microsomal TXA2 synthase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9341919 | 10.1021/jm9702793 | Thromboxane A2 receptor | 1 |
| 9341919 | 10.1021/jm9702793 | Thromboxane-A synthase | 1 |
| - | 10.1016/0960-894X(96)00299-5 | Thromboxane A2 receptor | 1 |
| - | 10.1016/0960-894X(96)00299-5 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine