Compound Detail
CHEMBL352040
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
CCc1ccncc1-c1ccc(CO[C@@H]2CC[C@H](N3CCCCCC3)[C@H]2OC/C=C\CCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL352040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USUKSIWJMDJSSI-ORSPOGDCSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
506.7
MW (Da)
6.04
ALogP
5
HBA
1
HBD
71.9
PSA (Ų)
0.35
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 9.0
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Thromboxane A2 receptor CHEMBL3156 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | Kd | = | 1.0 | nM | 9.0 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
| Thromboxane A2 receptor | Kd | = | 10.0 | nM | 8.0 | In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... | - |
| Thromboxane-A synthase | IC50 | = | 2511.89 | nM | 5.6 | 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