Compound Detail
CHEMBL1793927
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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](C(c1ccccc1)c1ccccc1)N(C)C(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 | CHEMBL1793927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZRQNWOEVPOLQO-KUIIPSLPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
938.1
MW (Da)
4.51
ALogP
8
HBA
8
HBD
256.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth m... | 9216842 |
| Endothelin receptor type B | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of binding to Endothelin B receptor of rat cerebellar membranes. | 9216842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216842 | 10.1021/jm970161m | Endothelin-1 receptor | 1 |
| 9216842 | 10.1021/jm970161m | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine