Compound Detail
CHEMBL594482
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OCCF)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL594482 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJYBPMRPPBTBRX-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
4.19
ALogP
9
HBA
1
HBD
101.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL2286 | Ki | 8.96 | 8.96 | 1.1 | 2 |
| Unchecked CHEMBL612545 | Ki | 6.66 | 6.66 | 218.0 | 1 |
| Endothelin receptor type B CHEMBL1681617 | Ki | 6.62 | 6.62 | 240.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 1.09 | nM | 8.96 | Displacement of [125I]ET1 from endothelin A receptor in DBA mouse microsomes | 19766010 |
| Endothelin-1 receptor | Ki | = | 1.1 | nM | 8.96 | Displacement of [125I]ET1 from ETA receptor in CD1 Nu/Nu mouse myocardial ventri... | 21275367 |
| Unchecked | Ki | = | 218.0 | nM | 6.66 | Selectivity ratio of Ki for ETB receptor in CD1 Nu/Nu mouse myocardial ventricle... | 21275367 |
| Endothelin receptor type B | Ki | = | 240.0 | nM | 6.62 | Displacement of [125I]ET1 from endothelin B receptor in DBA mouse microsomes | 19766010 |
| Endothelin receptor type B | Ki | = | 240.0 | nM | 6.62 | Displacement of [125I]ET1 from ETB receptor in CD1 Nu/Nu mouse myocardial ventri... | 21275367 |
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 |
| 21275367 | 10.1021/jm101110w | Endothelin-1 receptor | 1 |
| 21275367 | 10.1021/jm101110w | Endothelin receptor type B | 1 |
| 21275367 | 10.1021/jm101110w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine