Compound Detail
CHEMBL4447655
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COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(=O)Nc2ccccc2)nc1OCCO
Basic Information
| ChEMBL ID | CHEMBL4447655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODOHYBAWFJRUBM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
5.00
ALogP
9
HBA
3
HBD
149.0
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin receptor type B CHEMBL1785 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Endothelin-1 receptor CHEMBL252 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin receptor type B | IC50 | = | 60.0 | nM | 7.22 | Displacement of radioligand from ETB receptor in human placenta cell membranes | 27321813 |
| Endothelin-1 receptor | IC50 | = | 13000.0 | nM | 4.89 | Displacement of 125I-ET1 from human placenta cell membrane ETA receptor expresse... | 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