Compound Detail
CHEMBL52535
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COc1ccc(C(=O)/C(Cc2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL52535 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYFXVGBSKIOXSC-XTMYEIJHSA-M |
| Parent Compound | CHEMBL1205106 |
| Active Moiety | CHEMBL1205106 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.39
ALogP
8
HBA
1
HBD
107.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 66.0 | nM | 7.18 | In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En... | 9873432 |
| Endothelin receptor type B | IC50 | = | 1500.0 | nM | 5.82 | In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner ... | 9873432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Endothelin-1 receptor | 1 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine