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Compound Detail

CHEMBL2333504

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CC1=C(C(=O)OCc2ccc3c(c2)OCO3)C(c2ccco2)N(C)C(=O)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333504
Phase Preclinical
Structure Type MOL
InChI Key DSXPQSFFKFGQOO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
3.06
ALogP
6
HBA
0
HBD
81.5
PSA (Ų)
0.75
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 C20H20N2O6
MW 384.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/iodide cotransporter
CHEMBL2331047
 IC50 9.07 9.07 0.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/iodide cotransporter IC50 = 0.85 nM 9.07 inhibition of sodium iodide symporter in rat FRTL5 cells after 1 hr by arsenic/c... 23454514
Sodium/iodide cotransporter IC50 = 0.85 nM 9.07 Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as inhibition ... -

Literature References

PubMed DOI Target Context # Activities
23454514 10.1016/j.ejmech.2013.01.043 FRTL-5 1
23454514 10.1016/j.ejmech.2013.01.043 Sodium/iodide cotransporter 1

Data from ChEMBL 36 via Core Engine