Compound Detail
CHEMBL301577
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COc1cc(C/C(C(=O)c2cc(OC)c(OC)c(OC)c2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc(OC)c1OC.[Na+]
Basic Information
| ChEMBL ID | CHEMBL301577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGVDKSGRKZWQOE-OYEQKBROSA-M |
| Parent Compound | CHEMBL1206728 |
| Active Moiety | CHEMBL1206728 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
4.71
ALogP
11
HBA
1
HBD
135.5
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 3.7 | nM | 8.43 | In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En... | 9873432 |
| Endothelin receptor type B | IC50 | = | 340.0 | nM | 6.47 | 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