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Compound Detail

CHEMBL5395447

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CCC1(C)Cc2cc(-c3nc(C)c(C(=O)O)s3)cc(C#N)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395447
Phase Preclinical
Structure Type MOL
InChI Key AHFYISHTUNBVRJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.79
ALogP
5
HBA
1
HBD
83.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O3S
MW 328.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Xanthine dehydrogenase/oxidase
CHEMBL3649
 IC50 8.87 8.87 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Xanthine dehydrogenase/oxidase IC50 = 1.35 nM 8.87 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