Compound Detail
CHEMBL80857
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Basic Information
| ChEMBL ID | CHEMBL80857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNBSJLZGQLLABB-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
393.3
MW (Da)
4.21
ALogP
4
HBA
1
HBD
72.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.85 | 8.32 | 1.4 | 2 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.4 | nM | 8.85 | Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) ce... | - |
| Endothelin-1 receptor | IC50 | = | 16.2 | nM | 7.79 | Compound was tested for binding affinity against Endothelin A receptor | - |
| Endothelin receptor type B | IC50 | = | 7900.0 | nM | 5.1 | Binding affinity against human Endothelin B receptor in transfected COS 7 cell m... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00441-6 | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(96)00441-6 | Endothelin receptor type B | 1 |
| - | 10.1016/S0960-894X(96)00496-9 | Endothelin-1 receptor | 1 |
| - | 10.1016/S0960-894X(96)00496-9 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine