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Compound Detail

CHEMBL397217

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CCc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397217
Phase Preclinical
Structure Type MOL
InChI Key UKUAPXUWNVUTGS-YPMHNXCESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

353.3
MW (Da)
2.04
ALogP
4
HBA
1
HBD
84.6
PSA (Ų)
0.82
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 C16H14F3N3O3
MW 353.30
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

EC50 1 meas. best 7.44
Ki 1 meas. best 8.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 8.48 8.48 3.3 1
Androgen receptor
CHEMBL1871
 EC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 3.3 nM 8.48 Binding affinity to human AR 17292608
Androgen receptor EC50 = 36.0 nM 7.44 Agonist activity at human AR 17292608

Literature References

PubMed DOI Target Context # Activities
17292608 10.1016/j.bmcl.2007.01.076 Androgen receptor 2

Data from ChEMBL 36 via Core Engine