Compound Detail
CHEMBL139433
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COc1c(OCC(F)(F)C(F)(F)C(F)(F)C(F)F)ccnc1C[S+]([O-])c1nc2cscc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL139433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPULCXVMSZXWGI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
523.4
MW (Da)
4.89
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Potassium-transporting ATPase alpha chain 1 CHEMBL3919 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 1000.0 | nM | 6.0 | In vitro inhibition of 14C amino-pyrine uptake was determined in isolated rabbit... | 1310742 |
| Potassium-transporting ATPase alpha chain 1 | IC50 | = | 12000.0 | nM | 4.92 | In vitro inhibitory concentration against H+/K+ ATPase from pig stomach by probi... | 1310742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1310742 | 10.1021/jm00081a004 | Potassium-transporting ATPase alpha chain 1 | 1 |
| 1310742 | 10.1021/jm00081a004 | Oryctolagus cuniculus | 1 |
| 1310742 | 10.1021/jm00081a004 | Potassium-transporting ATPase | 1 |
| 1310742 | 10.1021/jm00081a004 | Rattus norvegicus | 1 |
| 1310742 | 10.1021/jm00081a004 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine