Compound Detail
CHEMBL482212
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL482212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMIDDXLVYVRYHN-WJGLBBAVSA-N |
1
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
362.5
MW (Da)
5.22
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.77
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.66
Ki 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.66 | 6.55 | 220.0 | 6 |
| Steryl-sulfatase CHEMBL3559 | Ki | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 220.0 | nM | 6.66 | Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 ce... | 11087571 |
| Steryl-sulfatase | IC50 | = | 230.0 | nM | 6.64 | Compound was tested for its ability to inhibit human embryonal kidney cell deriv... | 10377235 |
| Steryl-sulfatase | Ki | = | 250.0 | nM | 6.6 | Inhibition of human steroid sulfatase using 4-methylumbelliferyl sulfate substra... | 21925885 |
| Steryl-sulfatase | IC50 | = | 310.0 | nM | 6.51 | Inhibition of steroid sulfatase activity of JEG-3 cells | 11087571 |
| Steryl-sulfatase | IC50 | = | 310.0 | nM | 6.51 | Estrone sulfatase activity against homogenized human JEG-3 cells was determined ... | 9873454 |
| Steryl-sulfatase | IC50 | = | 325.0 | nM | 6.49 | Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS... | 10377235 |
| Steryl-sulfatase | IC50 | = | 325.0 | nM | 6.49 | Steroid sulfatase activity was determined in human embryonic kidney (HEK)-293 ce... | 11087571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087571 | 10.1021/jm0001166 | Steryl-sulfatase | 4 |
| 21782294 | 10.1016/j.ejmech.2011.06.027 | Steryl-sulfatase | 3 |
| 10377235 | 10.1021/jm980677l | Steryl-sulfatase | 2 |
| 19128967 | 10.1016/j.bmcl.2008.12.047 | Steryl-sulfatase | 2 |
| 21925885 | 10.1016/j.bmc.2011.08.046 | Steryl-sulfatase | 2 |
| 9873454 | 10.1016/s0960-894x(98)00330-8 | Steryl-sulfatase | 1 |
| 26211459 | 10.1016/j.bmc.2015.07.019 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine