Compound Detail
CHEMBL25083
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CC(C)Cc1ccc(C(Nc2cccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL25083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LACIBZRFAYFTOV-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
600.8
MW (Da)
9.34
ALogP
4
HBA
2
HBD
71.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 CHEMBL1787 | IC50 | 8.52 | 7.97 | 3.0 | 2 |
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 8.38 | 7.4 | 4.2 | 3 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 7.96 | 7.7 | 11.0 | 2 |
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 | = | 3.0 | nM | 8.52 | In vitro inhibitory activity against human Steroid 5-alpha-reductase type 1 in C... | 9871560 |
| Steroid 5-alpha-reductase | IC50 | = | 4.2 | nM | 8.38 | Inhibition of Steroid 5-alpha-reductase from Dawley rat prostate | 10386934 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 11.0 | nM | 7.96 | In vitro inhibitory activity against human Steroid 5-alpha-reductase type 2 in C... | 9871560 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human 5-alpha reductase 2 isozyme. | 9135028 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | IC50 | = | 38.0 | nM | 7.42 | Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme | 9135028 |
| Steroid 5-alpha-reductase | IC50 | = | 118.0 | nM | 6.93 | In vitro inhibitory activity against rat testosterone 5 alpha reductase was dete... | 9871560 |
| Steroid 5-alpha-reductase | IC50 | = | 128.0 | nM | 6.89 | Inhibition of rat 5-alpha reductase 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 |
| 9871560 | 10.1016/s0960-894x(98)00001-8 | Steroid 5-alpha-reductase | 1 |
| 9871560 | 10.1016/s0960-894x(98)00001-8 | 3-oxo-5-alpha-steroid 4-dehydrogenase 1 | 1 |
| 9871560 | 10.1016/s0960-894x(98)00001-8 | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 1 |
| 10386934 | 10.1016/s0960-894x(99)00230-9 | Steroid 5-alpha-reductase | 1 |
| 10386934 | 10.1016/s0960-894x(99)00230-9 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine