Compound Detail
CHEMBL354528
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCN(C)CC2)nc1OCCOc1ncc(Br)cn1
Basic Information
| ChEMBL ID | CHEMBL354528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMHKNNATZNLGSX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
728.7
MW (Da)
5.14
ALogP
12
HBA
1
HBD
141.1
PSA (Ų)
0.19
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 9.35 | 9.35 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.45 | nM | 9.35 | In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine a... | 11738578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738578 | 10.1016/s0960-894x(01)00682-5 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine