Compound Detail
CHEMBL44094
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O=C(O)CC/C=C\C[C@@H]1CO[C@H](CCCCCOc2cc(C(=O)O)ccc2OCCn2ccnc2)O[C@@H]1c1ccccc1O
Basic Information
| ChEMBL ID | CHEMBL44094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZHPQSFZCQITRW-ORBNUCGASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
5.85
ALogP
9
HBA
3
HBD
149.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Kd 1 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Homo sapiens CHEMBL372 | Kd | 5.9 | 5.9 | 1258.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 60.0 | nM | 7.22 | In vitro inhibitory activity against human microsomal thromboxane synthase. | 7752186 |
| Homo sapiens | Kd | = | 1258.93 | nM | 5.9 | 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