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Compound Detail

CHEMBL404506

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CC12CCC(O1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404506
Phase Preclinical
Structure Type MOL
InChI Key XIPKOONRVCMMEC-OOLXCHQQSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
2.76
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.75
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 C16H14F3NO3
MW 325.29
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

IC50 1 meas. best 6.46
Ki 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.46 6.46 343.0 1
Androgen receptor
CHEMBL1871
 Ki 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 343.0 nM 6.46 Antagonist activity at human androgen receptor in MDA453 cells by alkaline phosp... 18291644
Androgen receptor Ki = 410.0 nM 6.39 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 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