Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3402697

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nc(-c2ccc3c(c2)c(C#N)c(C)n3C(C)C)sc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402697
Phase Preclinical
Structure Type MOL
InChI Key FFVGAERHCMDZPJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
4.53
ALogP
5
HBA
1
HBD
78.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O2S
MW 339.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.97 7.97 10.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.7 nM 7.97 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