Compound Detail
CHEMBL51530
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COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL51530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKIHSHORFRAFNJ-QTXBERLJSA-M |
| Parent Compound | CHEMBL1178000 |
| Active Moiety | CHEMBL1178000 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
4.39
ALogP
5
HBA
1
HBD
82.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.34 | 5.34 | 4550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 7.4 | nM | 8.13 | Binding affinity for human Endothelin A receptor expressed in LtK- cells | - |
| Endothelin-1 receptor | IC50 | = | 7.4 | nM | 8.13 | In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En... | 9873432 |
| Endothelin receptor type B | IC50 | = | 4550.0 | nM | 5.34 | Binding affinity for human endothelin B receptor expressed in CHO-K1 cells. | - |
| Endothelin receptor type B | IC50 | = | 4550.0 | nM | 5.34 | In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner ... | 9873432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00002-4 | Endothelin-1 receptor | 1 |
| - | 10.1016/S0960-894X(97)00002-4 | Endothelin receptor type B | 1 |
| 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