Compound Detail
CHEMBL1791279
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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](Cc1ccccc1)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 | CHEMBL1791279 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DHRNHNAPGPSYGB-JAMUSYCNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
848.0
MW (Da)
2.58
ALogP
8
HBA
9
HBD
265.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) o... | - |
| Endothelin receptor type B | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00152-J | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(95)00152-J | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine