Compound Detail
CHEMBL4163587
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Basic Information
| ChEMBL ID | CHEMBL4163587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLHMTVZLNSBOJW-AWEZNQCLSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
2.75
ALogP
9
HBA
2
HBD
119.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.2
Ki 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 8.67 | 8.67 | 2.1 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.2 | 5.2 | 6320.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.74 | 4.74 | 18230.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.73 | 4.73 | 18540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-1B adrenergic receptor | Ki | = | 0.5248 | nM | 9.28 | Displacement of [3H]prazosin from human alpha1B adrenoceptor expressed in CHO ce... | 28499171 |
| Alpha-1D adrenergic receptor | Ki | = | 2.138 | nM | 8.67 | Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO ce... | 28499171 |
| Alpha-1A adrenergic receptor | Ki | = | 7.079 | nM | 8.15 | Displacement of [3H]prazosin from human alpha1A adrenoceptor expressed in CHO ce... | 28499171 |
| LNCaP | IC50 | = | 6320.0 | nM | 5.2 | Antiproliferative activity against human LNCAP cells after 120 hrs by MTT assay | 28499171 |
| PC-3 | IC50 | = | 18230.0 | nM | 4.74 | Antiproliferative activity against human PC3 cells after 120 hrs by MTT assay | 28499171 |
| DU-145 | IC50 | = | 18540.0 | nM | 4.73 | Antiproliferative activity against human DU145 cells after 120 hrs by MTT assay | 28499171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28499171 | 10.1016/j.ejmech.2017.05.003 | LNCaP | 10 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Unchecked | 4 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | DU-145 | 2 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | PC-3 | 2 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Alpha-1D adrenergic receptor | 1 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Alpha-1B adrenergic receptor | 1 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Alpha-1A adrenergic receptor | 1 |
| 28499171 | 10.1016/j.ejmech.2017.05.003 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
Data from ChEMBL 36 via Core Engine