Compound Detail
CHEMBL5093589
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Basic Information
| ChEMBL ID | CHEMBL5093589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWPHZSYOQPNGSS-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
4.24
ALogP
3
HBA
1
HBD
53.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 CHEMBL3181 | IC50 | 7.68 | 7.4 | 21.0 | 3 |
| 17-beta-hydroxysteroid dehydrogenase type 2 CHEMBL2789 | IC50 | 5.55 | 5.55 | 2786.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measure... | 35993890 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 55.2 | nM | 7.26 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... | 34917255 |
| 17-beta-hydroxysteroid dehydrogenase type 1 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of human placental cytosolic fraction 17beta-HSD1 using [3H]-E1 as su... | 35993890 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 2786.0 | nM | 5.55 | Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as s... | 34917255 |
| 17-beta-hydroxysteroid dehydrogenase type 2 | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human placental microsomal fraction 17beta-HS2 using [3H]-E2 as su... | 35993890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35993890 | 10.1021/acs.jmedchem.2c00589 | 17-beta-hydroxysteroid dehydrogenase type 1 | 4 |
| 34917255 | 10.1021/acsmedchemlett.1c00462 | 17-beta-hydroxysteroid dehydrogenase type 1 | 1 |
| 34917255 | 10.1021/acsmedchemlett.1c00462 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 34917255 | 10.1021/acsmedchemlett.1c00462 | Unchecked | 1 |
| 35993890 | 10.1021/acs.jmedchem.2c00589 | 17-beta-hydroxysteroid dehydrogenase type 2 | 1 |
| 35993890 | 10.1021/acs.jmedchem.2c00589 | Unchecked | 1 |
| 35993890 | 10.1021/acs.jmedchem.2c00589 | Estrogen receptor | 1 |
Data from ChEMBL 36 via Core Engine