Compound Detail
CHEMBL62578
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COc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
Basic Information
| ChEMBL ID | CHEMBL62578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYXQPDDLPFOZLK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
537.6
MW (Da)
4.22
ALogP
8
HBA
1
HBD
109.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.74 | 8.74 | 1.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.8 | nM | 8.74 | Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in... | 11985472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11985472 | 10.1021/jm010382z | Endothelin-1 receptor | 1 |
| 11985472 | 10.1021/jm010382z | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine