Compound Detail
CHEMBL159787
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O=C(O)CC/C=C\CO[C@H]1[C@H](OCc2ccc(-c3cnccc3CO)cc2)CC[C@@H]1N1CCCCCC1
Basic Information
| ChEMBL ID | CHEMBL159787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXWUURITEUPWMN-PCFKBGPBSA-N |
3
Targets
3
Activities
2
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 8.5
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Thromboxane A2 receptor CHEMBL3156 | Kd | 7.9 | 7.9 | 12.6 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 5.8 | 5.8 | 1584.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 3.162 | nM | 8.5 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
| Thromboxane A2 receptor | Kd | = | 12.59 | nM | 7.9 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
| Thromboxane-A synthase | IC50 | = | 1584.89 | nM | 5.8 | In vitro TXA2 synthase antagonism through inhibition of collagen induced thrombo... | - |
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