Compound Detail
CHEMBL306123
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CCCCC(NC(=O)[C@@H](Cc1c(C#N)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL306123 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTIMYTIFDDIBIP-PTKGVPPSSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
3.82
ALogP
5
HBA
5
HBD
167.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.64
Kd 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL3949 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
| Unchecked CHEMBL612545 | Kd | 8.5 | 8.5 | 3.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 2.3 | nM | 8.64 | Binding affinity towards endothelin B receptor in porcine cerebellum membranes | 8691426 |
| Unchecked | Kd | = | 3.162 | nM | 8.5 | Antagonistic activity against Endothelin B receptor by BQ-3020 induced constrict... | 8691426 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibitory activity against ET 1 induced calcium increase in human Girardi heart... | 8691426 |
| Endothelin receptor type B | IC50 | = | 5.0 | nM | 8.3 | Binding affinity towards Endothelin B receptor in human girardi heart cell membr... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 2000.0 | nM | 5.7 | Binding affinity towards endothelin A receptor in porcine aortic smooth muscle m... | 8691426 |
| Endothelin-1 receptor | IC50 | = | 2400.0 | nM | 5.62 | Binding affinity towards Endothelin A receptor in human neuroblastoma-derived ce... | 8691426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691426 | 10.1021/jm9600914 | Endothelin-1 receptor | 2 |
| 8691426 | 10.1021/jm9600914 | Endothelin receptor type B | 2 |
| 8691426 | 10.1021/jm9600914 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine