Compound Detail
CHEMBL137227
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Basic Information
| ChEMBL ID | CHEMBL137227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLZYILVIAVRNHE-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
323.4
MW (Da)
2.42
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.2
Ki 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 5.2 | 5.2 | 6330.0 | 1 |
| ADMET CHEMBL612558 | Ki | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 6330.0 | nM | 5.2 | Inhibitory activity against purified human steroid sulfatase (STS) | 12213072 |
| ADMET | Ki | = | 24000.0 | nM | 4.62 | Inhibition constant as dissociation constant of the noncovalent (STS) enzyme-inh... | 12213072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12213072 | 10.1021/jm020878w | ADMET | 3 |
| 12213072 | 10.1021/jm020878w | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine