Compound Detail
CHEMBL123077
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COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2cc(C)cc(C)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL123077 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQXOOIIURWJKRN-QPVYNBJUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
4.52
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 160.0 | nM | 6.8 | Binding affinity towards human Endothelin A receptor (hET -A) | 10479298 |
| Endothelin receptor type B | IC50 | = | 2700.0 | nM | 5.57 | Binding affinity towards human Endothelin B receptor (hET -B) | 10479298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479298 | 10.1021/jm990170q | Endothelin-1 receptor | 1 |
| 10479298 | 10.1021/jm990170q | Endothelin receptor type B | 1 |
| 10479298 | 10.1021/jm990170q | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine