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Compound Detail

CHEMBL3907771

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COc1ccc(COC(=O)C2=C(COc3ccccc3)NC(=O)NC2c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3907771
Phase Preclinical
Structure Type MOL
InChI Key WKZJQXRXCHIUFF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.13
ALogP
5
HBA
2
HBD
85.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N2O5
MW 444.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium/iodide cotransporter
CHEMBL2331047
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium/iodide cotransporter IC50 = 500.0 nM 6.3 Inhibition of sodium iodide symporter in rat FRTL5 cells assessed as inhibition ... -

Data from ChEMBL 36 via Core Engine