Compound Detail
CHEMBL299521
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COc1ccc(C(=O)/C(Cc2ccc(OC)c(F)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL299521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFFAUHPJIVSAGW-XTMYEIJHSA-M |
| Parent Compound | CHEMBL1206716 |
| Active Moiety | CHEMBL1206716 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
4.81
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 14.0 | nM | 7.85 | In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En... | 9873432 |
| Endothelin receptor type B | IC50 | = | 2900.0 | nM | 5.54 | 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