Compound Detail
CHEMBL291247
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CCCOc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL291247 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPBPZJHPGUUGME-GMQQYTKMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
5.41
ALogP
7
HBA
2
HBD
99.1
PSA (Ų)
0.40
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.41 | nM | 9.39 | Inhibitory activity against [125I]ET1 binding to human endothelin A receptor | 15006391 |
| Endothelin receptor type B | IC50 | = | 100.0 | nM | 7.0 | 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