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Compound Detail

CHEMBL249071

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CCCCN(C)c1cc(C(F)(F)F)c(C#N)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL249071
Phase Preclinical
Structure Type MOL
InChI Key DKMAKSQIPLLSSP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

257.3
MW (Da)
3.21
ALogP
3
HBA
0
HBD
39.9
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14F3N3
MW 257.26
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.85

Activity Summary

IC50 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 8.42 8.42 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 3.8 nM 8.42 Displacement of [3H]dihydrotestosterone from human androgen receptor expressed i... 17766112

Literature References

PubMed DOI Target Context # Activities
17766112 10.1016/j.bmcl.2007.07.059 Androgen receptor 2

Data from ChEMBL 36 via Core Engine