Compound Detail
CHEMBL159517
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CCCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL159517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBQILAZFNVDEMU-PBIJAFQOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
520.7
MW (Da)
6.43
ALogP
5
HBA
1
HBD
71.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 8.6
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 8.6 | 8.6 | 2.5 | 1 |
| Thromboxane A2 receptor CHEMBL3156 | Kd | 7.5 | 7.5 | 31.6 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 2.512 | nM | 8.6 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
| Thromboxane A2 receptor | Kd | = | 31.62 | nM | 7.5 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
| Thromboxane-A synthase | IC50 | = | 100.0 | nM | 7.0 | In vitro TXA2 synthase antagonism through inhibition of collagen induced thrombo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81050-7 | Thromboxane A2 receptor | 2 |
| - | 10.1016/S0960-894X(01)81050-7 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine