Compound Detail
CHEMBL4454887
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Basic Information
| ChEMBL ID | CHEMBL4454887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJMPWLXEXUGLHD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
431.7
MW (Da)
6.46
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.08333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... | 31176098 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... | 31176098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31176098 | 10.1016/j.ejmech.2019.05.084 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 31176098 | 10.1016/j.ejmech.2019.05.084 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 31176098 | 10.1016/j.ejmech.2019.05.084 | Unchecked | 1 |
| 31176098 | 10.1016/j.ejmech.2019.05.084 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine