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Compound Detail

CHEMBL3238284

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C[C@](O)(COc1ccc(-c2cocn2)cc1)C(=O)N1CCc2c(C#N)cccc21

Basic Information

ChEMBL ID CHEMBL3238284
Phase Preclinical
Structure Type MOL
InChI Key ALLJOJGFZFRYAA-QFIPXVFZSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
2.93
ALogP
6
HBA
1
HBD
99.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N3O4
MW 389.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.79

Activity Summary

EC50 1 meas. best 8.14
IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
EC50 8.14 8.14 7.2 1
Androgen receptor
CHEMBL1871
IC50 6.75 6.75 179.4 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
24527807 10.1021/jm401625b Androgen receptor 3

Data from ChEMBL 36 via Core Engine