Compound Detail
CHEMBL416570
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COc1cccc(Sc2c(C(=O)O)n(Cc3cc(OC)c4c(c3)OCO4)c3cc(OC)c(OC)cc23)c1
Basic Information
| ChEMBL ID | CHEMBL416570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNLRNQODLJLCSB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
5.30
ALogP
9
HBA
1
HBD
97.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 58.0 | nM | 7.24 | Affinity for human endothelin A receptor expressed in Ltk cells. | - |
| Endothelin receptor type B | IC50 | = | 1100.0 | nM | 5.96 | Affinity for human endothelin B receptor expressed in CHO-K1 cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00232-6 | Endothelin-1 receptor | 1 |
| - | 10.1016/0960-894X(96)00232-6 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine