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Compound Detail

CHEMBL462234

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Cc1cc(C)c(Sc2ccc(C#N)c(C(F)(F)F)c2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462234
Phase Preclinical
Structure Type MOL
InChI Key ZDVOQQIVWWNKSG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
5.65
ALogP
2
HBA
0
HBD
23.8
PSA (Ų)
0.71
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F3NS
MW 321.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL1871
 IC50 5.87 5.87 1340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 1340.0 nM 5.87 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