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Compound Detail

CHEMBL2403540

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COC1(C)OC(=O)C(c2ccccc2)=C1c1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403540
Phase Preclinical
Structure Type MOL
InChI Key WVQTZIAFXBTTNX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.92
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.79
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 C19H18O5S
MW 358.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.21

Activity Summary

IC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.69 4.56 20330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 20330.0 nM 4.69 Antiproliferative activity against human PC3 cells expressing SKP2 after 72 hrs ... 23735281
PC-3 IC50 = 37090.0 nM 4.43 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 DU-145 1

Data from ChEMBL 36 via Core Engine