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Compound Detail

CHEMBL3402703

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Cc1nc(-c2ccc3c(c2)c(C#N)cn3CCNS(C)(=O)=O)sc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402703
Phase Preclinical
Structure Type MOL
InChI Key FEQONMONJQQPRJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.19
ALogP
7
HBA
2
HBD
125.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N4O4S2
MW 404.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.17

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 Inhibition of butter milk Xanthine oxidase using xanthine as substrate preincuba... 25704891

Literature References

PubMed DOI Target Context # Activities
25704891 10.1016/j.bmcl.2015.01.055 Unchecked 1
25704891 10.1016/j.bmcl.2015.01.055 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine