Compound Detail
CHEMBL4451582
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCCC(=O)Nc1ccccc1C(C)C
Basic Information
| ChEMBL ID | CHEMBL4451582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHDALBFWKOEXAK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
703.9
MW (Da)
6.74
ALogP
10
HBA
2
HBD
141.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL3949 | IC50 | 9.07 | 9.07 | 0.9 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 0.86 | nM | 9.07 | Displacement of 125I-ET1 from pig ETB receptor transfected in grivet COS7 cells | 27321813 |
| Endothelin-1 receptor | IC50 | = | 63.0 | nM | 7.2 | Displacement of 125I-ET1 from ETA receptor in rat A7R5 cells | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine