Compound Detail
CHEMBL4435789
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Cc1ccc(=O)n([C@@H](C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
Basic Information
| ChEMBL ID | CHEMBL4435789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LUQZWCBOERIKEO-JOCHJYFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
2.50
ALogP
8
HBA
1
HBD
116.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 3.5 | nM | 8.46 | Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membra... | 27321813 |
| Endothelin-1 receptor | IC50 | = | 29.0 | nM | 7.54 | Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membra... | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine