Compound Detail
CHEMBL177973
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COC(=O)CCCCOc1cc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL177973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFAYSMFUFAFYJD-KRUMMXJUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
606.6
MW (Da)
5.13
ALogP
10
HBA
1
HBD
136.1
PSA (Ų)
0.11
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 10.3 | 10.3 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.05 | nM | 10.3 | Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in ra... | 15139753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15139753 | 10.1021/jm031041j | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine