Compound Detail
CHEMBL137289
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL137289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAGRTSQWFMWIDF-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
4.76
ALogP
5
HBA
1
HBD
99.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.35
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.35 | 7.35 | 45.0 | 2 |
| ADMET CHEMBL612558 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 45.0 | nM | 7.35 | Inhibitory activity against purified human steroid sulfatase (STS) | 12213072 |
| Steryl-sulfatase | IC50 | = | 45.0 | nM | 7.35 | Inhibition of steroid sulfatase | 14584960 |
| ADMET | Ki | = | 1100.0 | nM | 5.96 | 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 |
Data from ChEMBL 36 via Core Engine