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Compound Detail

CHEMBL402930

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O=C1[C@@H]2C3CCC(O3)[C@@H]2C(=O)N1c1ccc(Br)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402930
Phase Preclinical
Structure Type MOL
InChI Key RNXYTBTYYPYNEV-STONLHKKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

372.2
MW (Da)
3.27
ALogP
3
HBA
0
HBD
46.6
PSA (Ų)
0.72
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 C18H14BrNO3
MW 372.22
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 6.17
Ki 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 7.28 7.28 53.0 1
Androgen receptor
CHEMBL1871
 IC50 6.17 6.17 670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 53.0 nM 7.28 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 18291644
Androgen receptor IC50 = 670.0 nM 6.17 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