Compound Detail
CHEMBL593928
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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCOc3ccc(S(C)(=O)=O)cc3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL593928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAWQUQKYUGKVJI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
690.7
MW (Da)
4.70
ALogP
12
HBA
1
HBD
145.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1681617 | Ki | 8.9 | 8.9 | 1.3 | 1 |
| Endothelin-1 receptor CHEMBL2286 | Ki | 8.9 | 8.9 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 1.26 | nM | 8.9 | Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes | 19766010 |
| Endothelin receptor type B | Ki | = | 1.26 | nM | 8.9 | Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes | 19766010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19766010 | 10.1016/j.bmc.2009.08.058 | Endothelin-1 receptor | 1 |
| 19766010 | 10.1016/j.bmc.2009.08.058 | Endothelin receptor type B | 1 |
| 19766010 | 10.1016/j.bmc.2009.08.058 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine