Compound Detail
CHEMBL9141
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CCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1
Basic Information
| ChEMBL ID | CHEMBL9141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIVZWVQMNJFOIL-OFAXGOBFSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
2.79
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.76 | 7.55 | 17.2 | 2 |
| Endothelin receptor CHEMBL2111453 | IC50 | 7.61 | 7.61 | 24.6 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.34 | 7.34 | 45.3 | 1 |
| Endothelin receptor type B CHEMBL3949 | IC50 | 6.4 | 6.4 | 398.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.24 | 6.24 | 579.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 17.2 | nM | 7.76 | Inhibitory activity against the Endothelin A receptor of rat MMQ cells | 8676339 |
| Endothelin receptor | IC50 | = | 24.6 | nM | 7.61 | Inhibition of phosphoinositol hydrolysis of MMQ cells. | 8676339 |
| Endothelin-1 receptor | IC50 | = | 45.3 | nM | 7.34 | Radioligand binding selectivity to human Endothelin A receptor in chinese hamste... | 8676339 |
| Endothelin-1 receptor | IC50 | = | 45.3 | nM | 7.34 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
| Endothelin receptor type B | IC50 | = | 398.0 | nM | 6.4 | Inhibitory activity measured against Endothelin B receptor binding to porcine ce... | 8676339 |
| Endothelin receptor type B | IC50 | = | 579.0 | nM | 6.24 | Radioligand binding selectivity to human Endothelin B receptor in chinese hamste... | 8676339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8676339 | 10.1021/jm9505369 | Endothelin-1 receptor | 2 |
| 8676339 | 10.1021/jm9505369 | Endothelin receptor type B | 2 |
| 8676339 | 10.1021/jm9505369 | Endothelin receptor | 1 |
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine