Compound Detail
CHEMBL4084183
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Basic Information
| ChEMBL ID | CHEMBL4084183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEDRMRKBJXJIMJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
425.4
MW (Da)
3.52
ALogP
6
HBA
2
HBD
106.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.36 | 7.36 | 43.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 35.0 | nM | 7.46 | Inhibition of human placental microsomal STS assessed as formation of E1 preincu... | 28406629 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human placental cytosolic 17beta-HSD2 using [3H]-E2/E2 substrate a... | 28406629 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 43.5 | nM | 7.36 | Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate a... | 28406629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28406629 | 10.1021/acs.jmedchem.7b00062 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | Steryl-sulfatase | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | No relevant target | 1 |
| 28406629 | 10.1021/acs.jmedchem.7b00062 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine