Compound Detail
CHEMBL11369
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COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1C
Basic Information
| ChEMBL ID | CHEMBL11369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UTGRGVUJLJJKSH-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
4.16
ALogP
9
HBA
1
HBD
101.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.5 | nM | 9.3 | Binding affinity against human cloned endothelin A receptor expressed in LTK-cel... | 9089328 |
| Endothelin receptor type B | IC50 | = | 240.0 | nM | 6.62 | Binding affinity against human cloned Endothelin B receptor expressed in CHO-K1 ... | 9089328 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9089328 | 10.1021/jm9606507 | Endothelin-1 receptor | 1 |
| 9089328 | 10.1021/jm9606507 | Endothelin receptor type B | 1 |
| 9089328 | 10.1021/jm9606507 | Endothelin receptor, ET-A/ET-B | 1 |
Data from ChEMBL 36 via Core Engine