Compound Detail
CHEMBL29147
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COc1cc2c(Sc3ccc4c(c3)OCO4)c(C(=O)O)n(Cc3ccc4c(c3)OCO4)c2cc1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL29147 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYHGVCADLVCJGZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
6.58
ALogP
9
HBA
1
HBD
97.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.31 | 6.22 | 490.0 | 2 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 6.21 | 5.84 | 620.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 490.0 | nM | 6.31 | Affinity for human endothelin B receptor expressed in CHO-K1 cells. | - |
| Endothelin-1 receptor | IC50 | = | 620.0 | nM | 6.21 | Affinity for human endothelin A receptor expressed in Ltk cells. | - |
| Endothelin receptor type B | IC50 | = | 740.0 | nM | 6.13 | Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit... | - |
| Endothelin-1 receptor | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of ET- 1 stimulated arachidonic acid release (AAR) in cultured rabbit... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00232-6 | Endothelin-1 receptor | 2 |
| - | 10.1016/0960-894X(96)00232-6 | Endothelin receptor type B | 2 |
Data from ChEMBL 36 via Core Engine