Compound Detail
CHEMBL316523
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CCOC(=O)C(CC(C)C)NC(=O)OC1(c2ccc(OC)cc2)OC(=O)C(c2ccc3c(c2)OCO3)=C1Cc1cc(OC)c(OC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL316523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGWINCPCXUTIHM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
691.7
MW (Da)
5.56
ALogP
12
HBA
1
HBD
146.3
PSA (Ų)
0.21
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.5 | nM | 9.3 | Binding affinity for human Endothelin A receptor expressed in LtK- cells | - |
| Endothelin receptor type B | IC50 | = | 2500.0 | nM | 5.6 | Binding affinity for human endothelin B receptor expressed in CHO-K1 cells. | - |
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 |
Data from ChEMBL 36 via Core Engine