Compound Detail
CHEMBL86505
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COc1ccc(Cn2nc(-c3ccccc3)c(Cc3cc4c(cc3Cl)OCO4)c2C(=O)O)c(OCC(=O)O)c1
Basic Information
| ChEMBL ID | CHEMBL86505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDUWPEWMOIVHCU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.0
MW (Da)
4.74
ALogP
8
HBA
2
HBD
129.3
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL4631 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Endothelin-1 receptor CHEMBL4566 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 4.0 | nM | 8.4 | In vitro binding affinity to endothelin B receptor in rat cerebellum | 11086733 |
| Endothelin-1 receptor | IC50 | = | 89.0 | nM | 7.05 | In vitro binding affinity to endothelin A receptor in rat heart ventricles | 11086733 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11086733 | 10.1016/s0960-894x(00)00513-8 | Endothelin-1 receptor | 1 |
| 11086733 | 10.1016/s0960-894x(00)00513-8 | Endothelin receptor type B | 1 |
| 11086733 | 10.1016/s0960-894x(00)00513-8 | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine