Compound Detail
CHEMBL10854
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(c3cc(OC)c4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
Basic Information
| ChEMBL ID | CHEMBL10854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEEXATKNWQMTKJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
550.6
MW (Da)
4.17
ALogP
10
HBA
1
HBD
111.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.9 | nM | 9.05 | Binding affinity against human cloned endothelin A receptor expressed in LTK-cel... | 9089328 |
| Endothelin receptor type B | IC50 | = | 180.0 | nM | 6.75 | Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 ... | 9089328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089328 | 10.1021/jm9606507 | Endothelin-1 receptor | 1 |
| 9089328 | 10.1021/jm9606507 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine