Compound Detail
CHEMBL1791280
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)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 | CHEMBL1791280 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HIMUEQQIDWTVOU-CXDMSSIXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
837.0
MW (Da)
0.70
ALogP
9
HBA
10
HBD
299.5
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 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of [125I]-endothelin-3 [ET-3] binding to endothelin B receptor (ETB) ... | - |
| Endothelin-1 receptor | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of [125I]endothelin-1 [ET-1] binding to endothelin A receptor (ETA) o... | - |
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