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

CHEMBL3402702

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
CC(=O)NCCn1cc(C#N)c2cc(-c3nc(C)c(C(=O)O)s3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402702
Phase Preclinical
Structure Type MOL
InChI Key ZMOLOIGKIATFSE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
2.78
ALogP
6
HBA
2
HBD
108.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N4O3S
MW 368.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.01

Activity Summary

IC50 1 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.25 8.25 5.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5.6 nM 8.25 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
25704891 10.1016/j.bmcl.2015.01.055 Plasma 1

Data from ChEMBL 36 via Core Engine