Compound Detail
CHEMBL330489
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CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL330489 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GOQQMBMRNCMDQC-VUHWMDJISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
2.56
ALogP
4
HBA
5
HBD
140.4
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.1 | 5.1 | 8000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 8000.0 | nM | 5.1 | Binding affinity against ET A receptor from rabbit renal artery vascular smooth ... | 8410970 |
| Endothelin-1 receptor | IC50 | = | 8000.0 | nM | 5.1 | Displacement of [125I]-ET-1 from Endothelin A receptor of rabbit renal artery va... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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