Compound Detail
CHEMBL3629581
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Basic Information
| ChEMBL ID | CHEMBL3629581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMRIFXKPKUCHRY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
449.6
MW (Da)
5.46
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelle... | 26322835 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 99.0 | nM | 7.0 | Inhibition of human placental microsomal 17beta HSD2 using unlabeled- and labell... | 26322835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26322835 | 10.1016/j.ejmech.2015.08.030 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 26322835 | 10.1016/j.ejmech.2015.08.030 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 26322835 | 10.1016/j.ejmech.2015.08.030 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine