Compound Detail
CHEMBL318512
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C/C(=C\C(=O)Nc1ccccc1OCCCC(=O)O)c1ccc2c(ccn2C(c2ccc(F)cc2)c2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL318512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDFHMHIFQWULDA-XTQSDGFTSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
7.84
ALogP
4
HBA
2
HBD
80.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 3.3 | nM | 8.48 | Inhibitory activity against Steroid 5-alpha-reductase in prostates from male rat... | 7636849 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 210.0 | nM | 6.68 | 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 |
| 7636849 | 10.1021/jm00015a011 | Steroid 5-alpha-reductase | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine