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Compound Detail

CHEMBL427721

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N#Cc1ccc(N2C(=O)[C@@H]3C4CCC(O4)[C@@H]3C2=O)cc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427721
Phase Preclinical
Structure Type MOL
InChI Key QZRQLVZGQQVBIK-BPNZPQAUSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
2.24
ALogP
4
HBA
0
HBD
70.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11F3N2O3
MW 336.27
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 5.54
Ki 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 5.93 5.93 1170.0 1
Androgen receptor
CHEMBL1871
 IC50 5.54 5.54 2860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 1170.0 nM 5.93 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 18291644
Androgen receptor IC50 = 2860.0 nM 5.54 Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosp... 18291644

Literature References

PubMed DOI Target Context # Activities
18291644 10.1016/j.bmcl.2008.02.006 Androgen receptor 2

Data from ChEMBL 36 via Core Engine