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

CHEMBL4585269

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
O=C1/C(=C/c2ccncc2)CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4585269
Phase Preclinical
Structure Type MOL
InChI Key PHXZILIIPPAICJ-IWGRKNQJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

529.5
MW (Da)
4.75
ALogP
6
HBA
0
HBD
110.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18F3N3O5S
MW 529.50
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.34

Activity Summary

IC50 3 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 5.01 5.01 9730.0 1
HepG2
CHEMBL395
 IC50 4.87 4.87 13390.0 1
L02
CHEMBL4296457
 IC50 4.73 4.73 18610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 9730.0 nM 5.01 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 30771605
HepG2 IC50 = 13390.0 nM 4.87 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 30771605
L02 IC50 = 18610.0 nM 4.73 Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc... 30771605

Literature References

PubMed DOI Target Context # Activities
30771605 10.1016/j.ejmech.2019.02.020 HepG2 1
30771605 10.1016/j.ejmech.2019.02.020 QGY-7703 1
30771605 10.1016/j.ejmech.2019.02.020 SMMC-7721 1
30771605 10.1016/j.ejmech.2019.02.020 Unchecked 1
30771605 10.1016/j.ejmech.2019.02.020 L02 1
30771605 10.1016/j.ejmech.2019.02.020 RAW264.7 1

Data from ChEMBL 36 via Core Engine