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Compound Detail

CHEMBL2403532

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CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)O/C2=C\c2ccc(Br)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403532
Phase Preclinical
Structure Type MOL
InChI Key NXVBVNLRLWCVOI-QNGOZBTKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
5.36
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17BrO4S
MW 481.37
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.6 4.6 25240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 25240.0 nM 4.6 Antiproliferative activity against human PC3 cells expressing PCDNA after 72 hrs... 23735281

Literature References

PubMed DOI Target Context # Activities
23735281 10.1016/j.ejmech.2013.04.062 PC-3 3
23735281 10.1016/j.ejmech.2013.04.062 Prostaglandin G/H synthase 1 1
23735281 10.1016/j.ejmech.2013.04.062 Prostaglandin G/H synthase 2 1
23735281 10.1016/j.ejmech.2013.04.062 DU-145 1

Data from ChEMBL 36 via Core Engine