Compound Detail
CHEMBL158875
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O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cncc(CO)c3)cc2)CC[C@@H]1N1CCCCCC1
Basic Information
| ChEMBL ID | CHEMBL158875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDWKPIFSGPLNJT-PCFKBGPBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
4.97
ALogP
6
HBA
2
HBD
92.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| Thromboxane A2 receptor CHEMBL3156 | Kd | 7.6 | 7.6 | 25.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 6.31 | nM | 8.2 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
| Thromboxane A2 receptor | Kd | = | 25.12 | nM | 7.6 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81050-7 | Thromboxane A2 receptor | 2 |
| - | 10.1016/S0960-894X(01)81050-7 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine