Compound Detail
CHEMBL9964
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CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OC(C)(C)C(Cl)(Cl)Cl)c1C
Basic Information
| ChEMBL ID | CHEMBL9964 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYWYUAGZOKRMGF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.9
MW (Da)
6.29
ALogP
7
HBA
0
HBD
80.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium-transporting ATPase CHEMBL2095228 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium-transporting ATPase | IC50 | = | 10000.0 | nM | 5.0 | Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase | 1848293 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1848293 | 10.1021/jm00107a026 | Potassium-transporting ATPase | 2 |
| 1848293 | 10.1021/jm00107a026 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine