Compound Detail
CHEMBL434456
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COc1c(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccnc1C[S+]([O-])c1nc2cscc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL434456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCSCZPFFPZCZII-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
5.95
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | IC50 | = | 500.0 | nM | 6.3 | In vitro inhibition of 14C amino-pyrine uptake was determined in isolated rabbit... | 1310742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1310742 | 10.1021/jm00081a004 | Oryctolagus cuniculus | 1 |
| 1310742 | 10.1021/jm00081a004 | Potassium-transporting ATPase | 1 |
| 1310742 | 10.1021/jm00081a004 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine