Compound Detail
CHEMBL262050
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Basic Information
| ChEMBL ID | CHEMBL262050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMOYUOZEYZMXCN-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
3.31
ALogP
5
HBA
1
HBD
86.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.47
Ki 2 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 9.47 | 9.175 | 0.3 | 6 |
| Steryl-sulfatase CHEMBL3559 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| ADMET CHEMBL612558 | Ki | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 0.34 | nM | 9.47 | Inhibitory activity against purified human steroid sulfatase (STS) | 12213072 |
| Steryl-sulfatase | IC50 | = | 0.34 | nM | 9.47 | Inhibition of steroid sulfatase | 14584960 |
| Steryl-sulfatase | IC50 | = | 0.34 | nM | 9.47 | Inhibition of recombinant human estrone sulfatase using 4-methylumbelliferyl sul... | 26974384 |
| Steryl-sulfatase | IC50 | = | 0.34 | nM | 9.47 | Inhibition of sulfatase (unknown origin) using 4-MUS as substrate | 31129450 |
| Steryl-sulfatase | IC50 | = | 0.34 | nM | 9.47 | Inhibition of human steroid sulfatase by fluorimetric assay | 31255926 |
| Steryl-sulfatase | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity against human steroid sulfatase over-expressed in CHO cells | 15293998 |
| ADMET | Ki | = | 210.0 | nM | 6.68 | Inhibition constant as dissociation constant of the noncovalent (STS) enzyme-inh... | 12213072 |
| Steryl-sulfatase | Ki | = | 210.0 | nM | 6.68 | Inhibitory activity against human steroid sulfatase | 15293998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213072 | 10.1021/jm020878w | ADMET | 3 |
| 14584960 | 10.1021/jm030926s | MCF7 | 3 |
| 15293998 | 10.1021/jm0407916 | Steryl-sulfatase | 2 |
| 26974384 | 10.1016/j.ejmech.2016.02.054 | Steryl-sulfatase | 2 |
| 12213072 | 10.1021/jm020878w | Steryl-sulfatase | 1 |
| 14584960 | 10.1021/jm030926s | Steryl-sulfatase | 1 |
| 14584960 | 10.1021/jm030926s | Estrogen receptor | 1 |
| 14584960 | 10.1021/jm030926s | Estrogen receptor beta | 1 |
| 31129450 | 10.1016/j.ejmech.2019.05.023 | Steryl-sulfatase | 1 |
| 31255926 | 10.1016/j.ejmech.2019.06.052 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine