Compound Detail
CHEMBL137692
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Basic Information
| ChEMBL ID | CHEMBL137692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATSLCAISNROVSQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
367.5
MW (Da)
3.67
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.05
Ki 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 10.05 | 7.61 | 0.1 | 3 |
| ADMET CHEMBL612558 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 0.089 | nM | 10.05 | Inhibition of human sulfatase using 4-methylumbelliferyl sulfate as substrate af... | 31129450 |
| Steryl-sulfatase | IC50 | = | 403.0 | nM | 6.39 | Inhibitory activity against purified human steroid sulfatase (STS) | 12213072 |
| Steryl-sulfatase | IC50 | = | 403.0 | nM | 6.39 | Inhibition of steroid sulfatase | 14584960 |
| ADMET | Ki | = | 1700.0 | nM | 5.77 | 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 |
| 14584960 | 10.1021/jm030926s | MCF7 | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine