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

CHEMBL334007

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
Cc1ccc(Cc2ncn3c(S)ncnc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334007
Phase Preclinical
Structure Type MOL
InChI Key VZAMVQWLVUCSDW-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
2.31
ALogP
5
HBA
1
HBD
43.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N4S
MW 256.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.93

Activity Summary

IC50 4 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.22 6.22 600.0 1
MDCK
CHEMBL614068
 IC50 6.22 5.895 600.0 2
Vero
CHEMBL391
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDCK IC50 = 600.0 nM 6.22 Inhibitory concentration against influenza virus B in MDCK cells 7658442
HeLa IC50 = 600.0 nM 6.22 Inhibitory concentration against respiratory syncytial virus in HeLa cells 7658442
MDCK IC50 = 2700.0 nM 5.57 Inhibitory concentration against influenza virus A in MDCK cells 7658442
Vero IC50 = 6200.0 nM 5.21 Inhibitory concentration against parainfluenza-3 virus in vero cells 7658442

Literature References

PubMed DOI Target Context # Activities
7658442 10.1021/jm00018a015 MDCK 3
7658442 10.1021/jm00018a015 HeLa 2
7658442 10.1021/jm00018a015 Vero 2
7658442 10.1021/jm00018a015 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine