Compound Detail
CHEMBL317099
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)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 | CHEMBL317099 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | GNRBLKLDFZWDTC-RPEMCHKGSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
882.0
MW (Da)
2.78
ALogP
8
HBA
9
HBD
265.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.04 | 5.86 | 910.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 20.0 | nM | 7.7 | Binding affinity against endothelin B receptor rat cerebellar membranes. | 7636842 |
| Endothelin-1 receptor | IC50 | = | 910.0 | nM | 6.04 | Binding affinity against endothelin A receptor from rabbit renal vascular smooth... | 7636842 |
| Endothelin-1 receptor | IC50 | = | 2100.0 | nM | 5.68 | 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 | 1 |
Data from ChEMBL 36 via Core Engine