Compound Detail
CHEMBL3415017
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Basic Information
| ChEMBL ID | CHEMBL3415017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPJYGSOSCIHFSO-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
471.4
MW (Da)
3.88
ALogP
4
HBA
2
HBD
60.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.57
Kd 3 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor CHEMBL326 | Kd | 7.82 | 7.82 | 15.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Kd | 7.16 | 7.16 | 69.2 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Kd | 6.68 | 6.68 | 208.9 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.57 | 4.57 | 26730.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.51 | 4.51 | 31200.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.41 | 4.41 | 39310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1D adrenergic receptor | Kd | = | 15.14 | nM | 7.82 | Antagonist activity at Sprague-Dawley rat thoracic aorta adrenergic alpha-1D rec... | 25874333 |
| Alpha-1A adrenergic receptor | Kd | = | 69.18 | nM | 7.16 | Antagonist activity at Sprague-Dawley rat prostatic vas deferens adrenergic alph... | 25874333 |
| Alpha-1B adrenergic receptor | Kd | = | 208.93 | nM | 6.68 | Antagonist activity at Sprague-Dawley rat spleen adrenergic alpha-1B receptor af... | 25874333 |
| LNCaP | IC50 | = | 26730.0 | nM | 4.57 | Cytotoxicity against human LNCAP cells after 48 hrs by WST-8 assay | 25874333 |
| NON-PROTEIN TARGET | IC50 | = | 31200.0 | nM | 4.51 | Cytotoxicity against human PC3 cells after 48 hrs by WST-8 assay | 25874333 |
| DU-145 | IC50 | = | 39310.0 | nM | 4.41 | 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