Compound Detail
CHEMBL133257
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CC(C)C[C@H]1NC(=O)[C@H](C2CCCC2)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL133257 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BVAWPBTZOQZBSS-YTZVEHKTSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
636.8
MW (Da)
1.37
ALogP
6
HBA
6
HBD
189.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.47
Kd 1 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Endothelin-1 receptor CHEMBL4130 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Sus scrofa CHEMBL613488 | Kd | 7.5 | 7.5 | 31.6 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 3.4 | nM | 8.47 | Inhibitory effect against Human ET-A receptor | 7473559 |
| Endothelin-1 receptor | IC50 | = | 4.0 | nM | 8.4 | The compound was tested for binding inhibitory activity against Endothelin A rec... | 7473559 |
| Endothelin-1 receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibitory effect against porcine ET-A receptor | 7473559 |
| Sus scrofa | Kd | = | 31.62 | nM | 7.5 | Anti vasoconstriction activity was evaluated in isolated porcine coronary arteri... | 7473559 |
| Endothelin receptor type B | IC50 | = | 4800.0 | nM | 5.32 | Inhibitory effect against porcine Endothelin B receptor | 7473559 |
| Endothelin receptor type B | IC50 | = | 21000.0 | nM | 4.68 | 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 |
| 7473559 | 10.1021/jm00021a021 | Sus scrofa | 1 |
| 7473559 | 10.1021/jm00021a021 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine