Compound Detail
CHEMBL336033
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CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL336033 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | VYCMAAOURFJIHD-XPICPDFBSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
0.83
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.08
Kd 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.08 | 8.08 | 8.3 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Sus scrofa CHEMBL613488 | Kd | 7.4 | 7.4 | 39.8 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 8.3 | nM | 8.08 | Inhibitory effect against Human Endothelin A receptor | 7473559 |
| Endothelin-1 receptor | IC50 | = | 22.0 | nM | 7.66 | The compound was tested for binding inhibitory activity against Endothelin A rec... | 7473559 |
| Endothelin-1 receptor | IC50 | = | 22.0 | nM | 7.66 | Inhibitory effect against porcine Endothelin A receptor | 7473559 |
| Endothelin-1 receptor | IC50 | = | 28.0 | nM | 7.55 | Displacement of [125I]ET-1 from rat ETA receptor after 1 hr by Lowry method | 25614116 |
| Sus scrofa | Kd | = | 39.81 | nM | 7.4 | Anti vasoconstriction activity was evaluated in isolated porcine coronary arteri... | 7473559 |
| Endothelin receptor type B | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory effect against porcine Endothelin B receptor | 7473559 |
| Endothelin receptor type B | IC50 | = | 61000.0 | nM | 4.21 | Inhibitory effect against Human Endothelin B receptor | 7473559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7473559 | 10.1021/jm00021a021 | Endothelin-1 receptor | 3 |
| 7473559 | 10.1021/jm00021a021 | Endothelin receptor type B | 2 |
| 25614116 | 10.1016/j.bmc.2015.01.003 | Endothelin-1 receptor | 2 |
| 7473559 | 10.1021/jm00021a021 | Sus scrofa | 1 |
| 7473559 | 10.1021/jm00021a021 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine