Compound Detail
CHEMBL40425
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O=C(O)CC/C=C\C[C@@H]1CO[C@H](c2ccc(COc3ccc(/C(=C\CCCCC(=O)O)c4cccnc4)cc3)cc2)O[C@@H]1c1ccccc1O
Basic Information
| ChEMBL ID | CHEMBL40425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSZBMZHOKZQCKV-LWGVXQQTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
677.8
MW (Da)
8.66
ALogP
7
HBA
3
HBD
135.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Kd 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Homo sapiens CHEMBL372 | Kd | 6.7 | 6.7 | 199.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibitory activity against human microsomal thromboxane synthase. | 7752186 |
| Homo sapiens | Kd | = | 199.53 | nM | 6.7 | Antagonistic activity against human platelet aggregation induced by U-46,619. | 7752186 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7752186 | 10.1021/jm00010a005 | Homo sapiens | 1 |
| 7752186 | 10.1021/jm00010a005 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine