Compound Detail
CHEMBL428661
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COc1ccccc1Cc1c(CCCO)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL428661 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEOVBIIJKPUROI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
547.7
MW (Da)
4.56
ALogP
8
HBA
2
HBD
127.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 6.46 | 6.46 | 343.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 6.5 | nM | 8.19 | Inhibitory activity against human Endothelin A receptor in chinese hamster ovary... | 8676339 |
| Endothelin receptor type B | Ki | = | 343.0 | nM | 6.46 | Inhibitory activity against human Endothelin B receptor in chinese hamster ovary... | 8676339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676339 | 10.1021/jm9505369 | Endothelin-1 receptor | 1 |
| 8676339 | 10.1021/jm9505369 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine