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Compound Detail

CHEMBL503687

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CC(C)CCSc1ccc(C#N)c(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL503687
Phase Preclinical
Structure Type MOL
InChI Key JCLWLTZDKYNAQH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
4.72
ALogP
2
HBA
0
HBD
23.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14F3NS
MW 273.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.75

Activity Summary

IC50 1 meas. best 6.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 6.29 6.29 519.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 519.0 nM 6.29 Displacement of [3H]DHT from human cloned androgen receptor expressed in Sf9 cel... 19201190

Literature References

PubMed DOI Target Context # Activities
19201190 10.1016/j.bmcl.2009.01.063 Androgen receptor 2

Data from ChEMBL 36 via Core Engine