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Compound Detail

CHEMBL199284

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Cc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199284
Phase Preclinical
Structure Type MOL
InChI Key YKQLINABFSSIOQ-UONOGXRCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.4
MW (Da)
4.41
ALogP
4
HBA
1
HBD
72.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N5O
MW 417.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.17 6.17 680.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 680.0 nM 6.17 Inhibition of AR mediated transcriptional activation using reporter assay 16420057

Literature References

PubMed DOI Target Context # Activities
16420057 10.1021/jm050293c Androgen receptor 1
16420057 10.1021/jm050293c Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine