Compound Detail
CHEMBL147444
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C=C(NC(=O)c1ccc(/C(=C\CCCCC(=O)O)c2cccnc2)cc1)C(=O)NCCCCC1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL147444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQQCPDIIPNDMEK-WKULSOCRSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
6.27
ALogP
4
HBA
3
HBD
108.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.45
Kd 1 meas. best 7.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 7.56 | 7.56 | 27.3 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.45 | 7.45 | 35.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 27.3 | nM | 7.56 | In vitro for antagonistic activity against thromboxane synthase receptor | 9876106 |
| Thromboxane-A synthase | IC50 | = | 35.7 | nM | 7.45 | In vitro for inhibitory activity against thromboxane synthase | 9876106 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9876106 | 10.1021/jm980173n | Thromboxane A2 receptor | 1 |
| 9876106 | 10.1021/jm980173n | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine