Compound Detail
CHEMBL2011417
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)c(Br)c4CC[C@H]3[C@@H]1CCC2=O
Basic Information
| ChEMBL ID | CHEMBL2011417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUKXNYBKONIYQP-QDTBLXIISA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.4
MW (Da)
3.46
ALogP
4
HBA
1
HBD
86.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.38 | 6.4067 | 42.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 42.0 | nM | 7.38 | Inhibition of steroid sulfatase in human MCF7 cells using [3H]E1S as substrate a... | 22455789 |
| Steryl-sulfatase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of steroid sulfatase in human placental microsomes using [3H]E1S as s... | 22455789 |
| Steryl-sulfatase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of STS activity in human placental microsome | 25992880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22455789 | 10.1016/j.bmc.2012.03.007 | Steryl-sulfatase | 2 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Steryl-sulfatase | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine