Compound Detail
CHEMBL24470
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Cc1c(O[C@@H](C)c2ccc(CC(C)C)cc2)ccc(C(=O)Nc2ccccc2OCCCC(=O)O)c1C
Basic Information
| ChEMBL ID | CHEMBL24470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWNSOVPLENXWNU-QHCPKHFHSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
7.14
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Kd 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 8.77 | 8.68 | 1.7 | 2 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL5099 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 CHEMBL1856 | IC50 | 6.59 | 6.59 | 256.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.1 | 4.1 | 78700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 1.7 | nM | 8.77 | Inhibition of rat 5-alpha reductase isozyme. | 9135028 |
| Steroid 5-alpha-reductase | IC50 | = | 2.6 | nM | 8.59 | Inhibition of Steroid 5-alpha-reductase from Dawley rat prostate | 10386934 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 180.0 | nM | 6.75 | Compound was tested in vitro for inhibitory activity against type 1 5-alpha redu... | 8978835 |
| 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | IC50 | = | 256.0 | nM | 6.59 | Inhibition of human 5-alpha reductase 2 isozyme. | 9135028 |
| Unchecked | IC50 | = | 78700.0 | nM | 4.1 | Compound was tested in vitro for inhibitory activity against 5-alpha reductase i... | 8978835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8978835 | 10.1021/jm9601819 | Rattus norvegicus | 5 |
| 9135028 | 10.1021/jm960697s | Steroid 5-alpha-reductase | 1 |
| 9135028 | 10.1021/jm960697s | 3-oxo-5-alpha-steroid 4-dehydrogenase 2 | 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 |
| - | 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 |
| 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 |
| 9873656 | 10.1016/s0960-894x(98)00538-1 | Adrenergic receptor alpha-1 | 1 |
Data from ChEMBL 36 via Core Engine