Compound Detail
CHEMBL113611
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CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL113611 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFPCVVZATIUBJZ-USOMCTOXSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.7
MW (Da)
4.74
ALogP
6
HBA
1
HBD
88.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.1 | 9.085 | 0.8 | 2 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.01 | 6.01 | 984.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.8 | nM | 9.1 | Binding affinity towards endothelin A receptor in prolactin secreting rat pituit... | 9022798 |
| Endothelin-1 receptor | IC50 | = | 0.85 | nM | 9.07 | Binding affinity against endothelin A receptor in MMQ cells in rat | 11689084 |
| Endothelin receptor type B | IC50 | = | 930.0 | nM | 6.03 | Binding affinity towards endothelin B receptor in porcine cerebellar tissue usin... | 9022798 |
| Endothelin receptor type B | IC50 | = | 984.0 | nM | 6.01 | Binding affinity against endothelin B receptor in porcine cerebellar tissue | 11689084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022798 | 10.1021/jm960077r | Endothelin-1 receptor | 1 |
| 9022798 | 10.1021/jm960077r | Endothelin receptor type B | 1 |
| 11689084 | 10.1021/jm010237l | Endothelin-1 receptor | 1 |
| 11689084 | 10.1021/jm010237l | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine