Compound Detail
CHEMBL287622
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COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CCO)c1
Basic Information
| ChEMBL ID | CHEMBL287622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPWXQORYIQFGQB-KKUQBAQOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.15
ALogP
7
HBA
3
HBD
110.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 10.51 | 10.51 | 0.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.031 | nM | 10.51 | Inhibitory activity against [125I]ET1 binding to human endothelin A receptor | 15006391 |
| Endothelin receptor type B | IC50 | = | 19.0 | nM | 7.72 | Inhibitory activity against [125I]ET1 binding to human endothelin B receptor | 15006391 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Endothelin-1 receptor | 1 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Endothelin receptor type B | 1 |
| 15006391 | 10.1016/j.bmcl.2004.01.008 | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine