Compound Detail
CHEMBL280954
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CC(C)Cc1ccc([C@@H](C)Oc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL280954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMSOYFGWXDACGL-JOCHJYFZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
7.08
ALogP
4
HBA
1
HBD
68.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 7.16 | 7.16 | 69.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 6.24 | 6.24 | 574.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of rat 5-alpha reductase isozyme. | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 69.0 | nM | 7.16 | Inhibition of human 5-alpha reductase 2 isozyme. | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 574.0 | nM | 6.24 | Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme | 9135028 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135028 | 10.1021/jm960697s | Steroid 5-alpha-reductase | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| - | 10.1016/S0960-894X(96)00261-2 | Steroid 5-alpha-reductase | 1 |
| - | 10.1016/S0960-894X(96)00261-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| - | 10.1016/S0960-894X(96)00261-2 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
Data from ChEMBL 36 via Core Engine