Compound Detail
CHEMBL438194
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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](Cc1ccc(-c2ccccc2)cc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL438194 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IFDNLSRYZKUGIR-KXXXQFFTSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
924.1
MW (Da)
4.25
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 4 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.46 | 5.41 | 3500.0 | 2 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Endothelin receptor CHEMBL2111453 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar m... | 1324321 |
| Endothelin-1 receptor | IC50 | = | 3500.0 | nM | 5.46 | Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... | 8410970 |
| Endothelin-1 receptor | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal art... | 1324321 |
| Endothelin receptor | IC50 | = | 4400.0 | nM | 5.36 | Binding affinity against Endothelin receptor from rat heart ventricle | 8410970 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1324321 | 10.1021/jm00095a029 | Endothelin-1 receptor | 1 |
| 1324321 | 10.1021/jm00095a029 | Endothelin receptor type B | 1 |
| 1324321 | 10.1021/jm00095a029 | Rattus norvegicus | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine