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Compound Detail

CHEMBL4542761

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O=C1/C(=C/c2cccnc2)CN(S(=O)(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4542761
Phase Preclinical
Structure Type MOL
InChI Key RBSVJPWQGXLNBB-KVOOEGMKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
4.61
ALogP
4
HBA
0
HBD
67.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18ClFN2O3S
MW 468.94
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.51

Activity Summary

IC50 3 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 4.92 4.92 12100.0 1
HepG2
CHEMBL395
 IC50 4.91 4.91 12400.0 1
SMMC-7721
CHEMBL613831
 IC50 4.79 4.79 16100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 12100.0 nM 4.92 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 30771605
HepG2 IC50 = 12400.0 nM 4.91 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 30771605
SMMC-7721 IC50 = 16100.0 nM 4.79 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 30771605

Literature References

PubMed DOI Target Context # Activities
30771605 10.1016/j.ejmech.2019.02.020 RAW264.7 3
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

Data from ChEMBL 36 via Core Engine