Compound Detail
CHEMBL316878
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COc1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL316878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRSKDQFILRKSHK-MVSFAKPFSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
4.01
ALogP
7
HBA
2
HBD
113.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.34
Kd 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.65 | 7.65 | 22.4 | 1 |
| Endothelin receptor CHEMBL2111453 | Kd | 7.08 | 7.08 | 83.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 4.6 | nM | 8.34 | Antagonist activity towards human recombinant Endothelin A receptor expressed in... | 15139756 |
| Endothelin receptor type B | IC50 | = | 22.4 | nM | 7.65 | Antagonist activity towards human recombinant Endothelin B receptor expressed in... | 15139756 |
| Endothelin receptor | Kd | = | 83.18 | nM | 7.08 | Inhibitory potency at native endothelin A and endothelin B receptors by inhibiti... | 15139756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139756 | 10.1021/jm031115r | Endothelin-1 receptor | 1 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor type B | 1 |
| 15139756 | 10.1021/jm031115r | Endothelin receptor | 1 |
Data from ChEMBL 36 via Core Engine