Compound Detail
CHEMBL4210606
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Basic Information
| ChEMBL ID | CHEMBL4210606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUFVZXNCCSFOGN-WGDLNXRISA-N |
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
4.35
ALogP
5
HBA
0
HBD
52.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PWR-1E CHEMBL4296487 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| VCaP CHEMBL4296508 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4385.55 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 806.14 | nM | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PWR-1E | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human PWR-1E cells expressing androgen recept... | 28601720 |
| PC-3 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human PC3 cells assessed as decrease in cell ... | 28601720 |
| DU-145 | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human DU145 cells assessed as decrease in cel... | 28601720 |
| LNCaP | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human LNCAP cells assessed as decrease in cel... | 28601720 |
| CWR22R | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human 22Rv1 cells expressing androgen recepto... | 28601720 |
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human LNCaP95 cells expressing androgen recep... | 28601720 |
| VCaP | IC50 | = | 1120.0 | nM | 5.95 | Antiproliferative activity against human VCaP cells expressing androgen receptor... | 28601720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28601720 | 10.1016/j.ejmech.2017.05.062 | PC-3 | 24 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | ADMET | 4 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | Rattus norvegicus | 4 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | DU-145 | 2 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | LNCaP | 2 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | PWR-1E | 2 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | Unchecked | 1 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | VCaP | 1 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | CWR22R | 1 |
Data from ChEMBL 36 via Core Engine