Compound Detail
CHEMBL90085
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CC/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL90085 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLQPPALUSRVBEY-WCWDXBQESA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
8.23
ALogP
4
HBA
2
HBD
80.6
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL3422 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 6.55 | 6.55 | 280.0 | 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 | IC50 | = | 0.48 | nM | 9.32 | Inhibition of rat steroid 5-alpha-reductase 1 | 38422702 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 280.0 | nM | 6.55 | Compound was tested in vitro for inhibitory activity against type 2 5-alpha redu... | 8978835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8978835 | 10.1021/jm9601819 | Rattus norvegicus | 4 |
| 8978835 | 10.1021/jm9601819 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 8978835 | 10.1021/jm9601819 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 8978835 | 10.1021/jm9601819 | Unchecked | 1 |
| 38422702 | 10.1016/j.ejmech.2024.116269 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
Data from ChEMBL 36 via Core Engine