Compound Detail
CHEMBL3589381
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CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F
Basic Information
| ChEMBL ID | CHEMBL3589381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKKPJFTYJCXESR-OAQYLSRUSA-N |
2
Targets
2
Activities
2
Assay Types
19
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.4
MW (Da)
3.37
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.1
Ki 1 meas. best 7.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.74 | 7.74 | 18.4 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.1 | 7.1 | 79.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2624.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13105.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2572.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 13001.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | - | - | Rattus norvegicus |
| Cmax | 1078.28 | nM | Rattus norvegicus |
| Cmax | 2156.56 | nM | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| MRT | 6.9 | hr | Rattus norvegicus |
| MRT | 4.8 | hr | Rattus norvegicus |
| MRT | 7.2 | hr | Rattus norvegicus |
| MRT | 5.3 | hr | Rattus norvegicus |
| T1/2 | 4.1 | hr | Rattus norvegicus |
| T1/2 | 5.2 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Vd | 2.3 | L.kg-1 | Rattus norvegicus |
| Vd | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 18.4 | nM | 7.74 | Antagonist activity at androgen receptor (unknown origin) | 26046313 |
| LNCaP | IC50 | = | 79.2 | nM | 7.1 | 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