Compound Detail
CHEMBL3622029
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C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CCC(F)(F)F)C2=O
Basic Information
| ChEMBL ID | CHEMBL3622029 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZLZSJOMODRVQS-WWNBULGVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
3.04
ALogP
5
HBA
1
HBD
106.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 10.46 | 9.49 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 0.035 | nM | 10.46 | Inhibition of STS activity in human JEG-3 cells by liquid scintillation spectrom... | 25992880 |
| Steryl-sulfatase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of sulfatase (unknown origin) | 31129450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Steryl-sulfatase | 1 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine