Compound Detail
CHEMBL305576
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CCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1C[C@H](C)C(=O)O)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
Basic Information
| ChEMBL ID | CHEMBL305576 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUHMIOAKWHUFKU-YINIXLNUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
531.6
MW (Da)
5.40
ALogP
6
HBA
2
HBD
115.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | Ki | 10.47 | 10.47 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | Ki | = | 0.034 | nM | 10.47 | Binding affinity towards Endothelin A receptor | 15055997 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15055997 | 10.1021/jm030528p | Rattus norvegicus | 1 |
| 15055997 | 10.1021/jm030528p | Endothelin-1 receptor | 1 |
| 15055997 | 10.1021/jm030528p | Endothelin receptor | 1 |
Data from ChEMBL 36 via Core Engine