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Compound Detail

CHEMBL272509

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CSc1cc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)ccc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272509
Phase Preclinical
Structure Type MOL
InChI Key HARWZFCKGQYXLE-MWABVPJASA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.73
ALogP
5
HBA
0
HBD
70.4
PSA (Ų)
0.61
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 C18H18N2O3S
MW 342.42
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 7.72
Ki 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 Ki 8.52 8.52 3.0 1
Androgen receptor
CHEMBL1871
 IC50 7.72 7.72 19.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor Ki = 3.0 nM 8.52 Displacement of [3H]DHT from human androgen receptor in MDA453 cells 18291644
Androgen receptor IC50 = 19.0 nM 7.72 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