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Compound Detail

CHEMBL2403530

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COc1cc(/C=C2\OC(=O)C(c3ccccc3)=C2c2ccc(S(C)(=O)=O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403530
Phase Preclinical
Structure Type MOL
InChI Key PJEWLJDHRASLMY-JCMHNJIXSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
4.31
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20O6S
MW 448.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.07

Activity Summary

IC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.59 4.59 25470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 25470.0 nM 4.59 Antiproliferative activity against human PC3 cells expressing SKP2 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