Compound Detail
CHEMBL102692
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Basic Information
| ChEMBL ID | CHEMBL102692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMGXUWDQFIYRBZ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
484.6
MW (Da)
3.33
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.87
Kd 2 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 6.87 | 6.87 | 135.0 | 2 |
| Thromboxane A2 receptor CHEMBL3156 | Kd | 6.86 | 6.86 | 138.0 | 1 |
| ADMET CHEMBL612558 | Kd | 6.86 | 6.86 | 138.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 135.0 | nM | 6.87 | Compound was tested for the ability to inhibit human platelets microsomal Thromb... | - |
| Thromboxane-A synthase | IC50 | = | 135.0 | nM | 6.87 | Inhibitory concentration against thromboxane A2 synthase | 16220969 |
| Thromboxane A2 receptor | Kd | = | 138.04 | nM | 6.86 | Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibitin... | - |
| ADMET | Kd | = | 138.04 | nM | 6.86 | Negative logarithm of the drug concentration | 16220969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00529-4 | Thromboxane A2 receptor | 1 |
| - | 10.1016/0960-894X(95)00529-4 | Thromboxane-A synthase | 1 |
| 16220969 | 10.1021/jm058225d | ADMET | 1 |
| 16220969 | 10.1021/jm058225d | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine