Compound Detail
CHEMBL317064
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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](Cc1c[nH]c2ccccc12)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 | CHEMBL317064 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZYNCQGUPXUKGPO-CCAWOAKWSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
887.0
MW (Da)
3.06
ALogP
8
HBA
10
HBD
280.8
PSA (Ų)
0.05
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.89
Ki 2 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor CHEMBL2111453 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| Gonadotropin-releasing hormone receptor CHEMBL3066 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor | Ki | = | 120.0 | nM | 6.92 | Inhibition constant for the displacement of specific binding of [125I]-ET (Kd=2 ... | 10956190 |
| Endothelin-1 receptor | IC50 | = | 130.0 | nM | 6.89 | Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal art... | 1324321 |
| Endothelin receptor type B | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of ET-1 binding to Endothelin B receptor in cultured rat cerebellar m... | 1324321 |
| Gonadotropin-releasing hormone receptor | Ki | = | 1900.0 | nM | 5.72 | Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-G... | 10956190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1324321 | 10.1021/jm00095a029 | Endothelin-1 receptor | 1 |
| 1324321 | 10.1021/jm00095a029 | Endothelin receptor type B | 1 |
| 1324321 | 10.1021/jm00095a029 | Oryctolagus cuniculus | 1 |
| 10956190 | 10.1021/jm990432o | Gonadotropin-releasing hormone receptor | 1 |
| 10956190 | 10.1021/jm990432o | Endothelin receptor | 1 |
Data from ChEMBL 36 via Core Engine