Compound Detail
CHEMBL44459
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Basic Information
| ChEMBL ID | CHEMBL44459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBODHUVGZPZRBW-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
426.6
MW (Da)
4.63
ALogP
4
HBA
2
HBD
98.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.25 | 7.25 | 55.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 55.8 | nM | 7.25 | Tested for the inhibitory activity against Estrone Sulfatase | 11714597 |
| Steryl-sulfatase | IC50 | = | 55.8 | nM | 7.25 | Inhibitory activity against estrone sulfatase enzyme | 10397493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11714597 | 10.1016/s0960-894x(01)00607-2 | Steryl-sulfatase | 1 |
| 10397493 | 10.1016/s0960-894x(99)00245-0 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine