Compound Detail
CHEMBL39209
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COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL39209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYPJGBAYTHJGLI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
6.52
ALogP
7
HBA
2
HBD
100.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
Kd 2 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL2094251 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 6.04 | 6.02 | 920.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 25.12 | nM | 7.6 | Antagonistic Alpha-1 adrenergic receptor activity against phenylephrine-induced ... | 10386934 |
| Adrenergic receptor alpha-1 | Kd | = | 25.12 | nM | 7.6 | Inhibition of phenylephrine-induced contractions in white rabbit prostate. | 9873656 |
| Steroid 5-alpha-reductase | IC50 | = | 920.0 | nM | 6.04 | Inhibition of Steroid 5-alpha-reductase from Dawley rat prostate | 10386934 |
| Steroid 5-alpha-reductase | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against prostatic 5-alpha reductase in Sprague-Dawley rat | 9873656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10386934 | 10.1016/s0960-894x(99)00230-9 | Unchecked | 1 |
| 10386934 | 10.1016/s0960-894x(99)00230-9 | Steroid 5-alpha-reductase | 1 |
| 9873656 | 10.1016/s0960-894x(98)00538-1 | Adrenergic receptor alpha-1 | 1 |
| 9873656 | 10.1016/s0960-894x(98)00538-1 | Steroid 5-alpha-reductase | 1 |
Data from ChEMBL 36 via Core Engine