Compound Detail
CHEMBL61211
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=C(C(=O)O)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
Basic Information
| ChEMBL ID | CHEMBL61211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BATSJXIVNKJCKQ-AREMUKBSSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
5.23
ALogP
6
HBA
1
HBD
83.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.72 | 9.72 | 0.2 | 3 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.19 | nM | 9.72 | Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in... | 11985472 |
| Endothelin-1 receptor | IC50 | = | 0.19 | nM | 9.72 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
| Endothelin-1 receptor | IC50 | = | 0.19 | nM | 9.72 | Displacement of [125I]ET-1 from ET-A receptor in RASMC incubated for 60 mins | 27266371 |
| Endothelin-1 receptor | IC50 | = | 0.45 | nM | 9.35 | Binding affinity at human Endothelin A receptor | 11985472 |
| Endothelin receptor type B | IC50 | = | 120.0 | nM | 6.92 | Binding affinity to endothelin B receptor measured by inhibition of [125I]ET-3 b... | 11985472 |
| Endothelin receptor type B | IC50 | = | 200.0 | nM | 6.7 | Binding affinity at human Endothelin B receptor | 11985472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11985472 | 10.1021/jm010382z | Endothelin-1 receptor | 2 |
| 11985472 | 10.1021/jm010382z | Endothelin receptor type B | 2 |
| 11985472 | 10.1021/jm010382z | Unchecked | 1 |
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
| 27266371 | 10.1021/acs.jmedchem.5b01781 | Unchecked | 1 |
| 27266371 | 10.1021/acs.jmedchem.5b01781 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine