Compound Detail
CHEMBL333034
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COc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)NC(CC(C)C)c2ccccc2)cc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL333034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXUSOMTWCZWOBP-WKHAJUNXSA-N |
| Parent Compound | CHEMBL1184117 |
| Active Moiety | CHEMBL1184117 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
5.17
ALogP
6
HBA
2
HBD
97.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.87 | 7.87 | 13.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 3.4 | nM | 8.47 | Binding ability determined by the displacement of [125 I]ET-3 from the human End... | 10479299 |
| Endothelin-1 receptor | IC50 | = | 13.6 | nM | 7.87 | Binding ability determined by the displacement of [125I]ET1 from the human endot... | 10479299 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479299 | 10.1021/jm990171i | Endothelin-1 receptor | 1 |
| 10479299 | 10.1021/jm990171i | Endothelin receptor type B | 1 |
| 10479299 | 10.1021/jm990171i | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine