Compound Detail
CHEMBL339904
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CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL339904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HULMQJODVHUYNK-FQNJNTOFSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.83
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 10.15 | 10.15 | 0.1 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.07 | nM | 10.15 | Binding affinity against endothelin A receptor in MMQ cells in rat | 11689084 |
| Endothelin receptor type B | IC50 | = | 30.0 | nM | 7.52 | Binding affinity against endothelin B receptor in porcine cerebellar tissue | 11689084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11689084 | 10.1021/jm010237l | Endothelin-1 receptor | 1 |
| 11689084 | 10.1021/jm010237l | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine