Compound Detail
CHEMBL2011407
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C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
Basic Information
| ChEMBL ID | CHEMBL2011407 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIGZVIFJWQNUOV-JPVZDGGYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
2.60
ALogP
6
HBA
1
HBD
129.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 8.08 | 7.62 | 8.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 8.3 | nM | 8.08 | Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate a... | 22455789 |
| Steryl-sulfatase | IC50 | = | 70.0 | nM | 7.16 | Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as s... | 22455789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22455789 | 10.1016/j.bmc.2012.03.007 | Steryl-sulfatase | 2 |
Data from ChEMBL 36 via Core Engine