Compound Detail
CHEMBL1945899
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CCCc1ccc(S(=O)(=O)N[C@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)cc1
Basic Information
| ChEMBL ID | CHEMBL1945899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSRGMVHEMLNSGL-VKINHPFQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
5.55
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of steroid sulfatase using 4-methylumbelliferyl sulfate as substrate ... | 22264754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264754 | 10.1016/j.bmc.2011.12.036 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine