Compound Detail
CHEMBL62852
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O=C(O)CC/C=C\CC[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)C[S+]([O-])[C@@H]1c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL62852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCHZGYCIIFATFO-HEFFQPSWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
5.95
ALogP
4
HBA
1
HBD
82.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 7.24 | 7.24 | 57.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | IC50 | = | 57.0 | nM | 7.24 | In vitro thromboxane receptor antagonist activity was determined by inhibition o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80103-7 | Thromboxane-A synthase | 1 |
| - | 10.1016/S0960-894X(01)80103-7 | Thromboxane A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine