Compound Detail
CHEMBL1790519
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CC[C@@H](C)[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)N(C)C(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)[C@@H](C)CC
Basic Information
| ChEMBL ID | CHEMBL1790519 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IMUGSKXBYQZCBP-PXULEDTRSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
964.2
MW (Da)
4.61
ALogP
8
HBA
8
HBD
256.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Kd 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | Kd | 7.3 | 7.3 | 50.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 8.967 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of binding to Endothelin A receptor of rabbit renal vascular smooth m... | 9216842 |
| Endothelin receptor type B | IC50 | = | 40.0 | nM | 7.4 | Inhibition of binding to Endothelin B receptor of rat cerebellar membranes. | 9216842 |
| Oryctolagus cuniculus | Kd | = | 50.12 | nM | 7.3 | Ability to antagonize endothelin -1 (ET-1) stimulated vasoconstriction in vitro ... | 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 |
| 9216842 | 10.1021/jm970161m | Rattus norvegicus | 1 |
| 9216842 | 10.1021/jm970161m | Oryctolagus cuniculus | 1 |
| 9216842 | 10.1021/jm970161m | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine