Compound Detail
CHEMBL115147
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Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C(=O)O)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL115147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXMMPKQWFWFTFD-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
628.5
MW (Da)
4.63
ALogP
9
HBA
2
HBD
153.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.85 | 8.85 | 1.4 | 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 | Ability to inhibit [125I]ET1 binding to endothelin A receptor in porcine aortic ... | 11585442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585442 | 10.1021/jm000538f | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine