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Compound Detail

CHEMBL3103237

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O=c1oc2cc(OS(=O)(=O)C3CC3)ccc2c2c1CCCCC2

Basic Information

ChEMBL ID CHEMBL3103237
Phase Preclinical
Structure Type MOL
InChI Key FXIVGFWLKCLCKY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.93
ALogP
5
HBA
0
HBD
73.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18O5S
MW 334.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.32

Activity Summary

IC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
IC50 4.69 4.69 20300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 20300.0 nM 4.69 Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay 24360561

Literature References

PubMed DOI Target Context # Activities
24360561 10.1016/j.bmcl.2013.12.018 RAW264.7 3

Data from ChEMBL 36 via Core Engine