Compound Detail
CHEMBL4436186
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CCCN1C(=O)[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4436186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEOAFJWYKLKPMK-VIPLHTEESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
2.11
ALogP
5
HBA
1
HBD
106.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 1.0 | nM | 9.0 | Inhibition of steroid sulfatase (unknown origin) | 31255926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31255926 | 10.1016/j.ejmech.2019.06.052 | MCF7 | 2 |
| 31255926 | 10.1016/j.ejmech.2019.06.052 | Steryl-sulfatase | 1 |
| 31255926 | 10.1016/j.ejmech.2019.06.052 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine