Compound Detail
CHEMBL34540
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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](N)Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL34540 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NTSBFTNRWQVBCA-IVGDYKFASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
795.9
MW (Da)
1.13
ALogP
9
HBA
10
HBD
290.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 44000.0 | nM | 4.36 | Compound was evaluated for the binding affinity to endothelin receptor in the ra... | 1315867 |
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 |
| - | 10.1016/0960-894X(95)00152-J | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(95)00152-J | Endothelin receptor type B | 1 |
| 1315867 | 10.1021/jm00087a001 | Endothelin-1 receptor | 1 |
| 1315867 | 10.1021/jm00087a001 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine