Compound Detail
CHEMBL5394095
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Basic Information
| ChEMBL ID | CHEMBL5394095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCXIPLPSMPTHHI-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.13
ALogP
6
HBA
2
HBD
123.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 6.96 | 6.665 | 110.0 | 2 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 5.11 | 5.11 | 7700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human 17beta-HSD1 expressed in human T47D cells using [3H]E1 as su... | 37369108 |
| Steryl-sulfatase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human STS expressed in human T47D cells using [3H]E1S as substrate... | 37369108 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 430.0 | nM | 6.37 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]E1 as sub... | 37369108 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 7700.0 | nM | 5.11 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]E2 as su... | 37369108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37369108 | 10.1021/acs.jmedchem.3c00571 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | Steryl-sulfatase | 1 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 37369108 | 10.1021/acs.jmedchem.3c00571 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine