Compound Detail
CHEMBL315658
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)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 | CHEMBL315658 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XYVDWQKXXNSVGP-MGIIKFKASA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
734.9
MW (Da)
2.05
ALogP
7
HBA
8
HBD
235.9
PSA (Ų)
0.08
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor CHEMBL2111453 | IC50 | 5.67 | 5.67 | 2150.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.04 | 5.04 | 9100.0 | 2 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.03 | 5.03 | 9300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor | IC50 | = | 2150.0 | nM | 5.67 | Binding affinity against Endothelin receptor from rat heart ventricle | 8410970 |
| Endothelin-1 receptor | IC50 | = | 9100.0 | nM | 5.04 | Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... | 8410970 |
| Endothelin-1 receptor | IC50 | = | 9100.0 | nM | 5.04 | Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va... | - |
| Endothelin receptor type B | IC50 | = | 9300.0 | nM | 5.03 | Effective concentration against Endothelin B receptor from rat cerebellum | 8410970 |
| Endothelin receptor type B | IC50 | = | 9300.0 | nM | 5.03 | Displacement of [125I]ET1 from Endothelin B receptor of rat cerebellum | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin-1 receptor | 1 |
| 8410970 | 10.1021/jm00070a001 | Endothelin receptor type B | 1 |
| - | 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