Compound Detail
CHEMBL114114
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Basic Information
| ChEMBL ID | CHEMBL114114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRQYZGNDYVEAIN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.61
ALogP
2
HBA
1
HBD
57.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 260.0 | nM | 6.58 | Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyper... | 12139451 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP) | 12139451 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP) | 12139451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139451 | 10.1021/jm0208471 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 2 |
| 12139451 | 10.1021/jm0208471 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 2 |
Data from ChEMBL 36 via Core Engine