Compound Detail
CHEMBL161253
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Basic Information
| ChEMBL ID | CHEMBL161253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHBPUNZHLIFKIH-SLEBQGDGSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
579.4
MW (Da)
3.45
ALogP
6
HBA
2
HBD
118.0
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.2
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL3156 | Kd | 9.2 | 9.2 | 0.6 | 1 |
| Thromboxane A2 receptor CHEMBL2069 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 6.3 | 6.3 | 501.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 0.631 | nM | 9.2 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induce... | - |
| Thromboxane A2 receptor | Kd | = | 100.0 | nM | 7.0 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induce... | - |
| Thromboxane-A synthase | IC50 | = | 501.19 | nM | 6.3 | In vitro inhibition of collagen-induced thromboxane A2 production in human whole... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81051-9 | Thromboxane A2 receptor | 2 |
| - | 10.1016/S0960-894X(01)81051-9 | Thromboxane-A synthase | 1 |
| - | 10.1016/S0960-894X(01)81051-9 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine