Compound Detail
CHEMBL331375
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CCCN(C)C(=O)CN1C[C@H](c2cccc3occc23)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL331375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWGVCPRJDLEQBY-SDUSCBPUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.15
ALogP
5
HBA
1
HBD
83.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 6.59 | 6.59 | 255.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 255.0 | nM | 6.59 | Binding affinity towards endothelin A receptor in prolactin secreting rat pituit... | 9022798 |
| Endothelin receptor type B | IC50 | = | 34000.0 | nM | 4.47 | Binding affinity towards endothelin B receptor in porcine cerebellar tissue usin... | 9022798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022798 | 10.1021/jm960077r | Endothelin-1 receptor | 1 |
| 9022798 | 10.1021/jm960077r | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine