Compound Detail
CHEMBL277706
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Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C(=O)C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL277706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWNRJKYXYXPAQY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.0
MW (Da)
5.21
ALogP
7
HBA
2
HBD
118.4
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-1 receptor CHEMBL252 | IC50 | 9.92 | 9.92 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 297500.0 | ng.hr.mL-1 | - |
| Cmax | 119352.43 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-1 receptor | IC50 | = | 0.12 | nM | 9.92 | Inhibitory concentration was determined against selective Endothelin A receptor | 11312921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11312921 | 10.1021/jm000349x | Endothelin-1 receptor | 1 |
| 11312921 | 10.1021/jm000349x | Endothelin receptor, ET-A/ET-B | 1 |
| 11312921 | 10.1021/jm000349x | Rattus norvegicus | 1 |
| 11312921 | 10.1021/jm000349x | ADMET | 1 |
Data from ChEMBL 36 via Core Engine