Compound Detail
CHEMBL277275
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2cc(OC)c(OC)c(OC)c2)nc1OCCNS(=O)(=O)c1cccs1
Basic Information
| ChEMBL ID | CHEMBL277275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOQAUJRUGUVSMZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
771.9
MW (Da)
5.71
ALogP
14
HBA
2
HBD
186.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Kd 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Endothelin receptor type B CHEMBL4631 | Kd | 7.41 | 7.41 | 38.9 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.88 | 5.88 | 1317.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 7.0 | nM | 8.15 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
| Endothelin receptor type B | Kd | = | 38.9 | nM | 7.41 | In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction ... | 12617928 |
| Endothelin-1 receptor | IC50 | = | 1317.0 | nM | 5.88 | Inhibitory concentration required against [125I]ET1 binding to membranes of CHO ... | 12617928 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12617928 | 10.1016/s0960-894x(02)01083-1 | Endothelin receptor type B | 2 |
| 12617928 | 10.1016/s0960-894x(02)01083-1 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine