Compound Detail
CHEMBL48881
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(C(=O)/C(Cc2ccccc2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL48881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVJHGXGBEFICKN-GXTSIBQPSA-M |
| Parent Compound | CHEMBL1205067 |
| Active Moiety | CHEMBL1205067 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
4.66
ALogP
6
HBA
1
HBD
89.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Kd 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | Kd | = | 25.12 | nM | 7.6 | Compound was evaluated for the functional assay performed by obtaining ET-1 conc... | 9873432 |
| Endothelin-1 receptor | IC50 | = | 26.0 | nM | 7.58 | In vitro ability to inhibit specific [125I]ET1 binding to rat aorta membranes En... | 9873432 |
| Endothelin receptor type B | IC50 | = | 1200.0 | nM | 5.92 | In vitro ability to inhibit specific [125I]ET1 binding to porcine kidney (inner ... | 9873432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Endothelin-1 receptor | 1 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Endothelin receptor type B | 1 |
| 9873432 | 10.1016/s0960-894x(98)00301-1 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine