Compound Detail
CHEMBL4459887
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Basic Information
| ChEMBL ID | CHEMBL4459887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSBGMNVHRLMVIZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
488.0
MW (Da)
5.95
ALogP
5
HBA
2
HBD
83.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estradiol 17-beta-dehydrogenase 2 CHEMBL1914270 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.81 | 7.81 | 15.6 | 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 |
|---|---|---|---|---|---|---|---|
| Estradiol 17-beta-dehydrogenase 2 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in p... | 30645111 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... | 30645111 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 15.6 | nM | 7.81 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... | 30645111 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30645111 | 10.1021/acs.jmedchem.8b01493 | 17-beta-hydroxysteroid dehydrogenase type 1 | 2 |
| 30645111 | 10.1021/acs.jmedchem.8b01493 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 30645111 | 10.1021/acs.jmedchem.8b01493 | Unchecked | 1 |
| 30645111 | 10.1021/acs.jmedchem.8b01493 | Estradiol 17-beta-dehydrogenase 2 | 1 |
| 30645111 | 10.1021/acs.jmedchem.8b01493 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine