Compound Detail
CHEMBL112531
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Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL112531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCDYCRJUBJSYLD-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
598.5
MW (Da)
5.56
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.41
Ki 2 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4566 | IC50 | 10.41 | 10.41 | 0.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | Ki | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.039 | nM | 10.41 | Ability to inhibit specific binding of [125I]- -ET-1 to rat A 10 cells which exp... | 11585442 |
| Endothelin receptor type B | IC50 | = | 38.0 | nM | 7.42 | Ability to inhibit specific binding of [125I]- -ET-1 to human GH cells which exp... | 11585442 |
| Endothelin receptor type B | Ki | = | 130.0 | nM | 6.89 | Ability to inhibit [125I]-ET-1 binding to human cloned ETB receptors expressed o... | 11585442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585442 | 10.1021/jm000538f | Endothelin-1 receptor | 3 |
| 11585442 | 10.1021/jm000538f | Endothelin receptor type B | 2 |
| 11738578 | 10.1016/s0960-894x(01)00682-5 | Endothelin-1 receptor | 1 |
| 11738578 | 10.1016/s0960-894x(01)00682-5 | No relevant target | 1 |
| 11585441 | 10.1021/jm0102304 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine