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Compound Detail

CHEMBL4555038

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O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C/C1=C\c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555038
Phase Preclinical
Structure Type MOL
InChI Key WYKUYRINMBDPKK-KVOOEGMKSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

552.5
MW (Da)
5.86
ALogP
4
HBA
0
HBD
67.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18F6N2O3S
MW 552.50
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.21

Activity Summary

IC50 5 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 5.82 5.82 1500.0 1
HepG2
CHEMBL395
 IC50 5.77 5.77 1710.0 1
SMMC-7721
CHEMBL613831
 IC50 5.76 5.76 1730.0 1
L02
CHEMBL4296457
 IC50 4.85 4.85 14260.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.8 15780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 1500.0 nM 5.82 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 30771605
HepG2 IC50 = 1710.0 nM 5.77 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 30771605
SMMC-7721 IC50 = 1730.0 nM 5.76 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 30771605
L02 IC50 = 14260.0 nM 4.85 Cytotoxicity against human LO2 cells assessed as reduction in cell viability inc... 30771605
Unchecked IC50 = 15780.0 nM 4.8 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability in... 30771605

Literature References

PubMed DOI Target Context # Activities
30771605 10.1016/j.ejmech.2019.02.020 HepG2 16
30771605 10.1016/j.ejmech.2019.02.020 SMMC-7721 5
30771605 10.1016/j.ejmech.2019.02.020 QGY-7703 5
30771605 10.1016/j.ejmech.2019.02.020 Transcription factor p65 4
30771605 10.1016/j.ejmech.2019.02.020 RAW264.7 3
30771605 10.1016/j.ejmech.2019.02.020 Mus musculus 3
30771605 10.1016/j.ejmech.2019.02.020 NF-kappa-B inhibitor alpha 2
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 ADMET 1

Data from ChEMBL 36 via Core Engine