Compound Detail
CHEMBL3354616
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COc1ccc(C2=C(O)CC(Cc3cccc4c3CCC(NS(=O)(=O)c3ccc(Cl)cc3)C4)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL3354616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWMYVOPYHFCEOO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
538.1
MW (Da)
5.29
ALogP
5
HBA
2
HBD
92.7
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane A2 receptor CHEMBL2069 | IC50 | 10.28 | 10.28 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane A2 receptor | IC50 | = | 0.052 | nM | 10.28 | Antagonist activity against human thromboxane A2 receptor alpha expressed in QBI... | 25221659 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221659 | 10.1021/ml5002085 | Thromboxane A2 receptor | 3 |
Data from ChEMBL 36 via Core Engine