Compound Detail
CHEMBL110366
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CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)CCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL110366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLYHLACLMBVNJD-ZJGIAAPESA-N |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
508.7
MW (Da)
4.90
ALogP
5
HBA
1
HBD
79.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.57 | 5.57 | 2670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8833.33 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3000.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 2948.92 | nM | Rattus norvegicus |
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 1.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.6 | nM | 9.22 | Binding affinity towards endothelin A receptor in prolactin secreting rat pituit... | 9022798 |
| Endothelin-1 receptor | IC50 | = | 0.6 | nM | 9.22 | Binding affinity against endothelin A receptor in MMQ cells in rat | 11689084 |
| Endothelin receptor type B | IC50 | = | 2600.0 | nM | 5.58 | Binding affinity towards endothelin B receptor in porcine cerebellar tissue usin... | 9022798 |
| Endothelin receptor type B | IC50 | = | 2670.0 | nM | 5.57 | 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 |
Data from ChEMBL 36 via Core Engine