Compound Detail
CHEMBL1788127
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-])[C@@H](C)CC.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1788127 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SYWTVIFALZSFEA-NSZGIQAISA-L |
| Parent Compound | CHEMBL313760 |
| Active Moiety | CHEMBL313760 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
924.1
MW (Da)
4.17
ALogP
8
HBA
9
HBD
265.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor CHEMBL2111453 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor | IC50 | = | 40.0 | nM | 7.4 | Binding affinity against Endothelin receptor from rat heart ventricle | 8410970 |
| Endothelin-1 receptor | IC50 | = | 60.0 | nM | 7.22 | Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... | 8410970 |
| Endothelin receptor type B | IC50 | = | 70.0 | nM | 7.16 | Effective concentration against Endothelin B receptor from rat cerebellum | 8410970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin-1 receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine