Compound Detail
CHEMBL175501
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CCOC(C)=O.Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccco3)cn2)cc1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL175501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWXRSVZSWDGRBN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL116108 |
| Active Moiety | CHEMBL116108 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
6.06
ALogP
9
HBA
1
HBD
129.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.48 | nM | 9.32 | In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aor... | 11585441 |
| Endothelin receptor type B | IC50 | = | 7.0 | nM | 8.15 | In vitro for specific binding of [125I]ET1 to GHcell expressed in Endothelin B r... | 11585441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585441 | 10.1021/jm0102304 | Endothelin-1 receptor | 1 |
| 11585441 | 10.1021/jm0102304 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine