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Compound Detail

CHEMBL207550

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CCn1c2c(c3cc(O)ccc31)CSc1ccccc1-2

Basic Information

ChEMBL ID CHEMBL207550
Phase Preclinical
Structure Type MOL
InChI Key ZUESSZWIIWTSFY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
4.64
ALogP
3
HBA
1
HBD
25.2
PSA (Ų)
0.70
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 C17H15NOS
MW 281.38
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Androgen receptor
CHEMBL3072
IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Androgen receptor IC50 = 2300.0 nM 5.64 Inhibition of rat AR-mediated reporter gene expression in COS7 cells 16603353

Literature References

PubMed DOI Target Context # Activities
16603353 10.1016/j.bmcl.2006.03.047 Androgen receptor 1

Data from ChEMBL 36 via Core Engine