Compound Detail
CHEMBL146155
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)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 | CHEMBL146155 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GNRBLKLDFZWDTC-HVVAYYAISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
882.0
MW (Da)
2.78
ALogP
8
HBA
9
HBD
265.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 30.0 | nM | 7.52 | Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum | - |
| Endothelin-1 receptor | IC50 | = | 930.0 | nM | 6.03 | Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va... | - |
| Oryctolagus cuniculus | IC50 | = | 1600.0 | nM | 5.8 | Compound was tested for its inhibition of ET-1 induced arachidonic acid accumula... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81215-4 | Endothelin-1 receptor | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Endothelin receptor type B | 1 |
| - | 10.1016/S0960-894X(01)81215-4 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine