Compound Detail
CHEMBL112832
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CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3occc3c2)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL112832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSDXUYVBDBLUJV-ZJGIAAPESA-N |
3
Targets
5
Activities
1
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
5.71
ALogP
5
HBA
1
HBD
83.2
PSA (Ų)
0.34
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.32 | 9.3067 | 0.5 | 3 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.29 | 5.29 | 5080.0 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4000.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2333.33 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3158.06 | nM | Rattus norvegicus |
| F | 39.0 | % | Rattus norvegicus |
| T1/2 | 3.2 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.48 | nM | 9.32 | Binding affinity against endothelin A receptor in MMQ cells in rat | 11689084 |
| Endothelin-1 receptor | IC50 | = | 0.5 | nM | 9.3 | Binding affinity towards endothelin A receptor in prolactin secreting rat pituit... | 9022798 |
| Endothelin-1 receptor | IC50 | = | 0.5 | nM | 9.3 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
| Endothelin receptor type B | IC50 | = | 5100.0 | nM | 5.29 | Binding affinity towards endothelin B receptor in porcine cerebellar tissue usin... | 9022798 |
| Endothelin receptor type B | IC50 | = | 5080.0 | nM | 5.29 | Binding affinity against endothelin B receptor in porcine cerebellar tissue | 11689084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022798 | 10.1021/jm960077r | Rattus norvegicus | 3 |
| 9022798 | 10.1021/jm960077r | ADMET | 2 |
| 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 |
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine