Compound Detail
CHEMBL80330
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Basic Information
| ChEMBL ID | CHEMBL80330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIEAOZZHVJFVJY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
3.18
ALogP
5
HBA
1
HBD
95.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 5.32 | 5.32 | 4800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of estrone sulfatase | 14741252 |
| Steryl-sulfatase | IC50 | = | 4800.0 | nM | 5.32 | Inhibitory activity against Estrone Sulfatase | 12161140 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161140 | 10.1016/s0960-894x(02)00383-9 | Steryl-sulfatase | 3 |
| 14741252 | 10.1016/j.bmcl.2003.11.067 | No relevant target | 2 |
| 14741252 | 10.1016/j.bmcl.2003.11.067 | Steryl-sulfatase | 2 |
| 12161140 | 10.1016/s0960-894x(02)00383-9 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine