Compound Detail
CHEMBL3589385
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N#Cc1ccc(N2C(=O)[C@]3(CCOC3)N(c3ccc(C(N)=O)c(F)c3)C2=S)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3589385 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSTVUMIKBHPBEO-HXUWFJFHSA-N |
2
Targets
2
Activities
2
Assay Types
19
PK Parameters
3
Publications
0
Known Names
Molecular Properties
478.4
MW (Da)
3.11
ALogP
5
HBA
1
HBD
99.7
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.15
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 7.85 | 7.85 | 14.1 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.15 | 7.15 | 71.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 303.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1389.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 295.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1280.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 60.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 386.68 | nM | Rattus norvegicus |
| Cmax | 545.53 | nM | Rattus norvegicus |
| F | 87.0 | % | Rattus norvegicus |
| MRT | 3.1 | hr | Rattus norvegicus |
| MRT | 1.6 | hr | Rattus norvegicus |
| MRT | 3.7 | hr | Rattus norvegicus |
| MRT | 1.8 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
| Tmax | 0.083 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Vd | 7.0 | L.kg-1 | Rattus norvegicus |
| Vd | 9.4 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 14.1 | nM | 7.85 | Antagonist activity at androgen receptor (unknown origin) | 26046313 |
| LNCaP | IC50 | = | 71.4 | nM | 7.15 | 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 | 2 |
| 26046313 | 10.1016/j.ejmech.2015.05.039 | LNCaP | 1 |
Data from ChEMBL 36 via Core Engine