Compound Detail
CHEMBL3415018
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Basic Information
| ChEMBL ID | CHEMBL3415018 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYEZXWNQNFQUCD-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
426.9
MW (Da)
3.77
ALogP
4
HBA
2
HBD
60.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.55
Kd 3 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.71 | 7.71 | 19.5 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 7.32 | 7.32 | 47.9 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 6.59 | 6.59 | 257.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.55 | 4.55 | 28440.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.43 | 4.43 | 36880.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.33 | 4.33 | 46960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Kd | = | 19.5 | nM | 7.71 | Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D rec... | 25874333 |
| Alpha-1A adrenergic receptor | Kd | = | 47.86 | nM | 7.32 | Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alph... | 25874333 |
| Alpha-1B adrenergic receptor | Kd | = | 257.04 | nM | 6.59 | Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor af... | 25874333 |
| LNCaP | IC50 | = | 28440.0 | nM | 4.55 | Cytotoxicity against human LNCAP cells after 48 hrs by WST-8 assay | 25874333 |
| NON-PROTEIN TARGET | IC50 | = | 36880.0 | nM | 4.43 | Cytotoxicity against human PC3 cells after 48 hrs by WST-8 assay | 25874333 |
| DU-145 | IC50 | = | 46960.0 | nM | 4.33 | Cytotoxicity against human DU145 cells after 48 hrs by WST-8 assay | 25874333 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25874333 | 10.1016/j.ejmech.2015.04.005 | Unchecked | 3 |
| 25874333 | 10.1016/j.ejmech.2015.04.005 | Alpha-1A adrenergic receptor | 1 |
| 25874333 | 10.1016/j.ejmech.2015.04.005 | Alpha-1B adrenergic receptor | 1 |
| 25874333 | 10.1016/j.ejmech.2015.04.005 | Alpha-1D adrenergic receptor | 1 |
| 25874333 | 10.1016/j.ejmech.2015.04.005 | NON-PROTEIN TARGET | 1 |
| 25874333 | 10.1016/j.ejmech.2015.04.005 | DU-145 | 1 |
| 25874333 | 10.1016/j.ejmech.2015.04.005 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine