Compound Detail
CHEMBL25794
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COc1c2c(c(O)c3c1C(=O)c1c(cc(O)c(C)c1O)C3=O)-c1c(cc(/C=N/NC(=O)NC3CCCCC3)c(C(=O)O)c1O)CC2
Basic Information
| ChEMBL ID | CHEMBL25794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTRSIAALBCRLID-PONZDJLKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
629.6
MW (Da)
4.03
ALogP
10
HBA
7
HBD
215.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.16
Ki 1 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | Ki | = | 350.0 | nM | 6.46 | Non-competitive inhibition of human placental microsomal estrone sulfatase using... | 26974384 |
| Steryl-sulfatase | IC50 | = | 7000.0 | nM | 5.16 | Inhibitory activity againist Estrone sulfatase from MCF-7 cells (placental micro... | 11992772 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992772 | 10.1016/s0960-894x(02)00171-3 | Steryl-sulfatase | 1 |
| 26974384 | 10.1016/j.ejmech.2016.02.054 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine