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Compound Detail

CHEMBL5426192

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CCOC(=O)c1sc(-c2cc(I)c3c(c2)CCC(C)(C)O3)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5426192
Phase Preclinical
Structure Type MOL
InChI Key DAEVNKAIKDHEDN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

457.3
MW (Da)
5.00
ALogP
5
HBA
0
HBD
48.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20INO3S
MW 457.33
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.76

Activity Summary

IC50 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xanthine dehydrogenase/oxidase
CHEMBL3649
 IC50 8.89 8.89 1.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xanthine dehydrogenase/oxidase IC50 = 1.3 nM 8.89 Inhibition of Bovine milk XO measured after 30 mins 37974965

Literature References

PubMed DOI Target Context # Activities
37974965 10.1039/d3md00316g Xanthine dehydrogenase/oxidase 1

Data from ChEMBL 36 via Core Engine