Compound Detail
CHEMBL71787
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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cccc(OCCCN3CCN(C)CC3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL71787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWLVAXXEZKFLHY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
572.7
MW (Da)
3.84
ALogP
9
HBA
1
HBD
89.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 12.0 | nM | 7.92 | Inhibition of [125I]-ET-1 binding to recombinant human Endothelin A receptor. | 10377221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377221 | 10.1021/jm980504w | Endothelin-1 receptor | 1 |
| 10377221 | 10.1021/jm980504w | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine