Compound Detail
CHEMBL4520455
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C[C@]12CC[C@@H]3c4ccc(NC(=O)C(F)(F)F)cc4CC[C@H]3[C@@H]1CCC2=O
Basic Information
| ChEMBL ID | CHEMBL4520455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSTVTTJIJMWDHI-JEWRLFTDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
4.61
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 8700.0 | nM | 5.06 | Inhibition of sulfatase (unknown origin) | 31129450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine