Compound Detail
CHEMBL3589383
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COC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F
Basic Information
| ChEMBL ID | CHEMBL3589383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYKKMBQESVGMNS-OAQYLSRUSA-N |
2
Targets
2
Activities
2
Assay Types
19
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
3.80
ALogP
6
HBA
0
HBD
82.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.23
Ki 1 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.92 | 7.92 | 11.9 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.23 | 7.23 | 59.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 712.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 576.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 599.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 570.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 146.67 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 1049.77 | nM | Rattus norvegicus |
| Cmax | 210.77 | nM | Rattus norvegicus |
| F | 19.0 | % | Rattus norvegicus |
| MRT | 4.6 | hr | Rattus norvegicus |
| MRT | 4.3 | hr | Rattus norvegicus |
| MRT | 5.0 | hr | Rattus norvegicus |
| MRT | 12.8 | hr | Rattus norvegicus |
| T1/2 | 17.1 | hr | Rattus norvegicus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 1.67 | hr | Rattus norvegicus |
| Vd | 46.0 | L.kg-1 | Rattus norvegicus |
| Vd | 53.0 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 11.9 | nM | 7.92 | Antagonist activity at androgen receptor (unknown origin) | 26046313 |
| LNCaP | IC50 | = | 59.0 | nM | 7.23 | Antiproliferative activity against human LNCAP cells after 3 days | 26046313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26046313 | 10.1016/j.ejmech.2015.05.039 | Rattus norvegicus | 23 |
| 26046313 | 10.1016/j.ejmech.2015.05.039 | Androgen receptor | 1 |
| 26046313 | 10.1016/j.ejmech.2015.05.039 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine