Compound Detail
CHEMBL1627465
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CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
Basic Information
| ChEMBL ID | CHEMBL1627465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHBSZYMUNFXTGO-WXJBELMVSA-N |
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
5.40
ALogP
4
HBA
2
HBD
89.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 9.82 | 9.1114 | 0.1 | 7 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 0.15 | nM | 9.82 | Compound was tested for its ability to inhibit human embryonal kidney cell deriv... | 10377235 |
| Steryl-sulfatase | IC50 | = | 0.15 | nM | 9.82 | Inhibition of human placental estrone sulfatase expressed in HEK293 cells using ... | 26974384 |
| Steryl-sulfatase | IC50 | = | 0.15 | nM | 9.82 | Inhibition of sulfatase (unknown origin) using [3H]E1S as substrate after 18 hrs | 31129450 |
| Steryl-sulfatase | IC50 | = | 0.8 | nM | 9.1 | Inhibition of steroid sulfatase (unknown origin) expressed in HEK293 cells using... | 32122754 |
| Steryl-sulfatase | IC50 | = | 1.4 | nM | 8.85 | Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS... | 10377235 |
| Steryl-sulfatase | IC50 | = | 1.4 | nM | 8.85 | Inhibition of sulfatase (unknown origin) using [3H]DHEAS as substrate after 18 h... | 31129450 |
| Steryl-sulfatase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of estrone sulfatase in human JEG-3 cells using [3H]-estrone sulphate... | 26974384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10377235 | 10.1021/jm980677l | Steryl-sulfatase | 2 |
| 26974384 | 10.1016/j.ejmech.2016.02.054 | Steryl-sulfatase | 2 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Steryl-sulfatase | 2 |
| 32122754 | 10.1016/j.bmc.2020.115368 | Steryl-sulfatase | 2 |
Data from ChEMBL 36 via Core Engine