Compound Detail
CHEMBL1628620
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COc1ccc(-c2nc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(Oc3ccccc3OC)c(OC[C@H](O)CO)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL1628620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRIHNVYRUGBDHI-JOCHJYFZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names
Molecular Properties
609.7
MW (Da)
4.78
ALogP
10
HBA
3
HBD
149.3
PSA (Ų)
0.20
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 69.0 | nM | 7.16 | Antagonist activity at human ETB receptor expressed in CHO cells in presence of ... | 27321813 |
| Endothelin-1 receptor | IC50 | = | 6800.0 | nM | 5.17 | Displacement of radioligand from ETA receptor (unknown origin) expressed in fall... | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine