Compound Detail
CHEMBL36927
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COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL36927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQYJBRAZFUVJRS-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
661.8
MW (Da)
6.92
ALogP
8
HBA
1
HBD
93.5
PSA (Ų)
0.09
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Kd 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steroid 5-alpha-reductase CHEMBL2096664 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 7.8 | 7.8 | 15.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steroid 5-alpha-reductase | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Steroid 5-alpha-reductase from Dawley rat prostate | 10386934 |
| Unchecked | Kd | = | 15.85 | nM | 7.8 | Antagonistic Alpha-1 adrenergic receptor activity against phenylephrine-induced ... | 10386934 |
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 |
Data from ChEMBL 36 via Core Engine