Compound Detail
CHEMBL3588962
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CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]2(C)COC)cc1F
Basic Information
| ChEMBL ID | CHEMBL3588962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDAKIVUQFGIQBI-NRFANRHFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
3.62
ALogP
5
HBA
1
HBD
85.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Androgen receptor CHEMBL1871 | Ki | 6.1 | 6.1 | 797.6 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.5 | 5.5 | 3166.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Androgen receptor | Ki | = | 797.6 | nM | 6.1 | Antagonist activity at androgen receptor (unknown origin) | 26046313 |
| LNCaP | IC50 | = | 3166.7 | nM | 5.5 | 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 | LNCaP | 1 |
| 26046313 | 10.1016/j.ejmech.2015.05.039 | Androgen receptor | 1 |
Data from ChEMBL 36 via Core Engine