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Compound Detail

CHEMBL225094

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NS(=O)(=O)c1ccc(/C=C/C(=O)c2c(O)cccc2OCc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225094
Phase Preclinical
Structure Type MOL
InChI Key PCZAFIMIWXMJHQ-SDNWHVSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
3.51
ALogP
5
HBA
2
HBD
106.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19NO5S
MW 409.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.35

Activity Summary

IC50 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of IL5 in mouse Y16 cells at 50 uM 17064909

Literature References

PubMed DOI Target Context # Activities
17064909 10.1016/j.bmc.2006.10.007 Unchecked 2

Data from ChEMBL 36 via Core Engine