Compound Detail
CHEMBL312854
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
O=C(O)c1cc2c(c(Cn3nc(-c4ccccc4)c(Cc4cc5c(cc4Cl)OCO5)c3C(=O)O)c1)OCOC2
Basic Information
| ChEMBL ID | CHEMBL312854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNNRQVOYWFOJPP-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
548.9
MW (Da)
4.83
ALogP
8
HBA
2
HBD
129.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 2.5 | nM | 8.6 | In vitro binding affinity to endothelin A receptor in rat heart ventricles | 11086733 |
| Endothelin receptor type B | IC50 | = | 44.0 | nM | 7.36 | In vitro binding affinity to endothelin B receptor in rat cerebellum | 11086733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11086733 | 10.1016/s0960-894x(00)00513-8 | Endothelin-1 receptor | 1 |
| 11086733 | 10.1016/s0960-894x(00)00513-8 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine