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Compound Detail

CHEMBL5947643

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CSc1nc(O)c(C(=O)Nc2ccc(-c3c[nH]nn3)cc2C(F)(F)F)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5947643
Phase Preclinical
Structure Type MOL
InChI Key NSGZMZRSFVIGCN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.25
ALogP
7
HBA
4
HBD
136.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11F3N6O3S
MW 412.35
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 10.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xanthine dehydrogenase/oxidase
CHEMBL1929
 IC50 10.19 10.19 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xanthine dehydrogenase/oxidase IC50 = 0.064 nM 10.19 xanthine oxidase activity assay: Xanthine oxidase inhibition was determined usin... -

Data from ChEMBL 36 via Core Engine