Compound Detail
CHEMBL186816
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Basic Information
| ChEMBL ID | CHEMBL186816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYADWWGCOSPMFG-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
4.43
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.75
Ki 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.75 | 6.75 | 180.0 | 2 |
| Steryl-sulfatase CHEMBL3559 | Ki | 6.3 | 6.29 | 500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against human steroid sulfatase over-expressed in CHO cells | 15293998 |
| Steryl-sulfatase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant human estrone sulfatase expressed in CHO cells using 4... | 26974384 |
| Steryl-sulfatase | Ki | = | 500.0 | nM | 6.3 | Reversible inhibition of recombinant human estrone sulfatase using 4-methylumbel... | 26974384 |
| Steryl-sulfatase | Ki | = | 530.0 | nM | 6.28 | Inhibitory activity against human steroid sulfatase | 15293998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15293998 | 10.1021/jm0407916 | Steryl-sulfatase | 2 |
| 26974384 | 10.1016/j.ejmech.2016.02.054 | Steryl-sulfatase | 2 |
Data from ChEMBL 36 via Core Engine