Compound Detail
CHEMBL4438411
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COc1cccc(Oc2c(NS(=O)(=O)c3ccc(SC)cc3)cc(C(=O)Nc3ccccc3)cc2OCCO)c1
Basic Information
| ChEMBL ID | CHEMBL4438411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUVWXDAWMTZYAZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
5.63
ALogP
8
HBA
3
HBD
123.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 15.0 | nM | 7.82 | Displacement of radioligand from ETB receptor in human placenta cell membranes | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine