Compound Detail
CHEMBL431372
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CCCC[C@@H]1c2cc(OC(C)C)ccc2O[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
Basic Information
| ChEMBL ID | CHEMBL431372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVZGLBPQBYRJRW-MQNAVGNWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
5.31
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.66
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.11 | 7.11 | 77.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 77.0 | nM | 7.11 | Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in... | 11985472 |
| Endothelin-1 receptor | IC50 | = | 77.0 | nM | 7.11 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11985472 | 10.1021/jm010382z | Endothelin-1 receptor | 1 |
| 11985472 | 10.1021/jm010382z | Endothelin receptor type B | 1 |
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine