Compound Detail
CHEMBL114700
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COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Br)cn2)c1
Basic Information
| ChEMBL ID | CHEMBL114700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGPLLYFPTUREDN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
630.5
MW (Da)
5.39
ALogP
10
HBA
1
HBD
134.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL4130 | IC50 | 10.29 | 10.29 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.051 | nM | 10.29 | In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine a... | 11738578 |
| Endothelin-1 receptor | IC50 | = | 0.051 | nM | 10.29 | In vitro inhibition of [125I]ET1 binding to Endothelin A receptor in porcine aor... | 11585441 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11738578 | 10.1016/s0960-894x(01)00682-5 | Endothelin-1 receptor | 1 |
| 11585441 | 10.1021/jm0102304 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine