Compound Detail
CHEMBL5094524
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COc1cc(F)cc(Oc2cc(S(=O)(=O)C(F)(F)F)ccc2NS(=O)(=O)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL5094524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLSFBMLEVMGBJA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
505.5
MW (Da)
4.72
ALogP
6
HBA
1
HBD
98.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of B0AT1 (unknown origin) by radiolabled uptake assay | 34718128 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34718128 | 10.1016/j.bmcl.2021.128421 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine