Compound Detail
CHEMBL47536
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Cc1noc(NS(=O)(=O)c2ccsc2C(=O)N(C)c2ccccc2)c1Br.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL47536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYQBMXZNWXSBDI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1178874 |
| Active Moiety | CHEMBL1178874 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
456.3
MW (Da)
3.88
ALogP
6
HBA
1
HBD
92.5
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 5.72 | 5.72 | 1910.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 1910.0 | nM | 5.72 | In vitro inhibition of endothelin binding to human Endothelin A receptor using [... | 9171877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171877 | 10.1021/jm9608366 | Endothelin-1 receptor | 1 |
| 9171877 | 10.1021/jm9608366 | Endothelin receptor type B | 1 |
Data from ChEMBL 36 via Core Engine