Compound Detail
CHEMBL416675
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
CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
Basic Information
| ChEMBL ID | CHEMBL416675 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNDFDHZJDKQKOP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.95
ALogP
7
HBA
1
HBD
92.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 3.2 | nM | 8.49 | Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in... | 11985472 |
| Endothelin receptor type B | IC50 | = | 170.0 | nM | 6.77 | Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 b... | 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