Compound Detail
CHEMBL216082
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL216082 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WTUKWAHKXMTYEJ-GEAHHQELSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
956.2
MW (Da)
5.94
ALogP
7
HBA
8
HBD
227.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.24 | 6.16 | 580.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 33.0 | nM | 7.48 | Binding affinity against endothelin B receptor rat cerebellar membranes. | 7636842 |
| Endothelin-1 receptor | IC50 | = | 580.0 | nM | 6.24 | Binding affinity against endothelin A receptor from rabbit renal vascular smooth... | 7636842 |
| Endothelin-1 receptor | IC50 | = | 840.0 | nM | 6.08 | Inhibition of ET-1 stimulated arachidonic acid release in rabbit renal vascular ... | 7636842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7636842 | 10.1021/jm00015a003 | Endothelin-1 receptor | 2 |
| 7636842 | 10.1021/jm00015a003 | Endothelin receptor type B | 2 |
| 7636842 | 10.1021/jm00015a003 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine