Compound Detail
CHEMBL16456
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL16456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGWJLFQGIWFVSR-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
247.7
MW (Da)
3.25
ALogP
1
HBA
0
HBD
20.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.52
Ki 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 7.52 | 7.33 | 30.0 | 4 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | Ki | 6.34 | 6.34 | 455.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 17.0 | nM | 7.77 | In vitro inhibition of recombinant human Steroid 5-alpha-reductase type I | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibition of DHT production in Hs 68 (human genital fibroblast) cells. | 8381185 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human Steroid 5-alpha-reductase type I | 10714498 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 173.78 | nM | 6.76 | In vitro inhibitory concentration required to inhibit Steroid 5-alpha-reductase ... | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 455.0 | nM | 6.34 | In vitro inhibition of recombinant human Steroid 5-alpha-reductase type 2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80306-6 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/S0960-894X(00)80306-6 | No relevant target | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8381185 | 10.1021/jm00055a014 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 10714498 | 10.1016/s0960-894x(99)00698-8 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/S0960-894X(01)80363-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/S0960-894X(01)80363-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine