Compound Detail
CHEMBL288967
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COc1cccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL288967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTAFWGRLTJPHAZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1183291 |
| Active Moiety | CHEMBL1183291 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
472.3
MW (Da)
3.87
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
| Endothelin receptor type B CHEMBL1785 | IC50 | 4.2 | 4.2 | 63100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 85.0 | nM | 7.07 | In vitro inhibition of endothelin binding to human Endothelin A receptor using [... | 9171877 |
| Endothelin receptor type B | IC50 | = | 63100.0 | nM | 4.2 | In vitro inhibition of endothelin binding to human Endothelin B 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