Compound Detail
CHEMBL115724
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COc1ccccc1Sc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCCOc1ncc(Br)cn1
Basic Information
| ChEMBL ID | CHEMBL115724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPKFBXMVSAVCOM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
646.6
MW (Da)
5.75
ALogP
10
HBA
1
HBD
125.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 10.74 | 10.74 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.018 | nM | 10.74 | In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aor... | 11585441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585441 | 10.1021/jm0102304 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine