Compound Detail
CHEMBL4573806
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Cc1ccc(-c2c(NS(=O)(=O)/C=C/c3ccccc3)ncnc2OCCOc2ncc(Br)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4573806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPBOIJRVAJKCSF-SDNWHVSQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
4.87
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 6.25 | 6.25 | 569.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 2.0 | nM | 8.7 | Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membra... | 27321813 |
| Endothelin receptor type B | IC50 | = | 569.0 | nM | 6.25 | Displacement of [125I]-ET-1 from human ETB receptor expressed in CHO cell membra... | 27321813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin-1 receptor | 1 |
| 27321813 | 10.1016/j.bmcl.2016.06.014 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine