Compound Detail
CHEMBL417163
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(O)CC/C=C\C[C@@H]1CO[C@H](C(CCC/C=C(/c2ccccc2)c2cccnc2)C(=O)O)O[C@@H]1c1ccccc1O
Basic Information
| ChEMBL ID | CHEMBL417163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OELNGLHTRBZYJC-REYWESBUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
6.63
ALogP
6
HBA
3
HBD
126.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 40.0 | nM | 7.4 | In vitro inhibitory activity against human microsomal thromboxane synthase. | 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