Compound Detail
CHEMBL1627429
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1cccc(Br)c1
Basic Information
| ChEMBL ID | CHEMBL1627429 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYMUXAKTTCAUGX-WJGLBBAVSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
441.4
MW (Da)
5.98
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.62 | 7.62 | 24.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of steroid sulfatase activity of JEG-3 cells | 11087571 |
| Steryl-sulfatase | IC50 | = | 24.0 | nM | 7.62 | Estrone sulfatase activity against homogenized human JEG-3 cells was determined ... | 9873454 |
| Steryl-sulfatase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate ... | 22264754 |
| Steryl-sulfatase | IC50 | = | 24.0 | nM | 7.62 | Inhibition of sulfatase (unknown origin) | 31129450 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21782294 | 10.1016/j.ejmech.2011.06.027 | Steryl-sulfatase | 3 |
| 11087571 | 10.1021/jm0001166 | Steryl-sulfatase | 1 |
| 9873454 | 10.1016/s0960-894x(98)00330-8 | Steryl-sulfatase | 1 |
| 22264754 | 10.1016/j.bmc.2011.12.036 | Steryl-sulfatase | 1 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine