Compound Detail
CHEMBL25081
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Basic Information
| ChEMBL ID | CHEMBL25081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWIBKWVUAHMKER-INIZCTEOSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
274.8
MW (Da)
3.89
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 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 | Ki | 6.58 | 6.58 | 260.0 | 3 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | Ki | 5.92 | 5.92 | 1200.0 | 2 |
| Steroid 5-alpha-reductase CHEMBL2096664 | Ki | 5.92 | 5.92 | 1200.0 | 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 | Ki | = | 260.0 | nM | 6.58 | Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase typ... | 9873639 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 260.0 | nM | 6.58 | Binding affinity on human prostatic 5-alpha reductase-2 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | Ki | = | 260.0 | nM | 6.58 | Inhibition of type-2 human steroid 5-alpha-reductase. | - |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 1200.0 | nM | 5.92 | Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase typ... | 9873639 |
| Steroid 5-alpha-reductase | Ki | = | 1200.0 | nM | 5.92 | Binding affinity on rat 5-alpha reductase-1 isozyme | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of type-1 human steroid 5-alpha-reductase | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873639 | 10.1016/s0960-894x(98)00505-8 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 9873639 | 10.1016/s0960-894x(98)00505-8 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 9135028 | 10.1021/jm960697s | Steroid 5-alpha-reductase | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| - | 10.1016/0960-894X(96)00136-9 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/0960-894X(96)00054-6 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/0960-894X(96)00054-6 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine