Compound Detail
CHEMBL4213439
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Basic Information
| ChEMBL ID | CHEMBL4213439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNAHYIKTHCWYLI-GFULKKFKSA-N |
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
5.14
ALogP
5
HBA
0
HBD
47.8
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PWR-1E CHEMBL4296487 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| VCaP CHEMBL4296508 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 18314.35 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 3250.0 | 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 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human PWR-1E cells expressing androgen recept... | 28601720 |
| CWR22R | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human 22Rv1 cells expressing androgen recepto... | 28601720 |
| PC-3 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against human PC3 cells assessed as decrease in cell ... | 28601720 |
| LNCaP | IC50 | = | 250.0 | nM | 6.6 | Antiproliferative activity against human LNCAP cells assessed as decrease in cel... | 28601720 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human LNCaP95 cells expressing androgen recep... | 28601720 |
| DU-145 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human DU145 cells assessed as decrease in cel... | 28601720 |
| VCaP | IC50 | = | 1410.0 | nM | 5.85 | 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 | ADMET | 6 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | Rattus norvegicus | 4 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | PC-3 | 2 |
| 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 |
| 28601720 | 10.1016/j.ejmech.2017.05.062 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine