Compound Detail
CHEMBL1627878
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C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1627878 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKHRJYRDYDDUFZ-WJGLBBAVSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
441.6
MW (Da)
4.10
ALogP
4
HBA
2
HBD
89.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 9.41 | 8.89 | 0.4 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 0.39 | nM | 9.41 | Compound was tested for its ability to inhibit human embryonal kidney cell deriv... | 10377235 |
| Steryl-sulfatase | IC50 | = | 0.39 | nM | 9.41 | Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 18 hrs | 31129450 |
| Steryl-sulfatase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells usi... | 26974384 |
| Steryl-sulfatase | IC50 | = | 4.1 | nM | 8.39 | Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS... | 10377235 |
| Steryl-sulfatase | IC50 | = | 4.1 | nM | 8.39 | Inhibition of sulfatase (unknown origin) using [3H]DHEAS as substrate after 18 h... | 31129450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377235 | 10.1021/jm980677l | Steryl-sulfatase | 2 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Steryl-sulfatase | 2 |
| 26974384 | 10.1016/j.ejmech.2016.02.054 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine