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Compound Detail

CHEMBL4173579

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O=C1/C(=C/c2cccc([N+](=O)[O-])c2)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173579
Phase Preclinical
Structure Type MOL
InChI Key PPVPLQHWWKCVAU-AYKLPDECSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

523.5
MW (Da)
4.38
ALogP
7
HBA
0
HBD
140.7
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18FN3O7S
MW 523.50
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.20

Activity Summary

IC50 5 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.4 5.4 3980.0 1
HepG2
CHEMBL395
 IC50 5.06 5.06 8760.0 1
Unchecked
CHEMBL612545
 IC50 4.95 4.95 11190.0 1
QGY-7703
CHEMBL4296490
 IC50 4.92 4.92 11920.0 1
L02
CHEMBL4296457
 IC50 4.81 4.81 15500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 3980.0 nM 5.4 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
HepG2 IC50 = 8760.0 nM 5.06 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
Unchecked IC50 = 11190.0 nM 4.95 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
QGY-7703 IC50 = 11920.0 nM 4.92 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
L02 IC50 = 15500.0 nM 4.81 Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft... 29909338

Literature References

PubMed DOI Target Context # Activities
29909338 10.1016/j.ejmech.2018.06.027 HepG2 1
29909338 10.1016/j.ejmech.2018.06.027 QGY-7703 1
29909338 10.1016/j.ejmech.2018.06.027 SMMC-7721 1
29909338 10.1016/j.ejmech.2018.06.027 Unchecked 1
29909338 10.1016/j.ejmech.2018.06.027 L02 1
29909338 10.1016/j.ejmech.2018.06.027 RAW264.7 1

Data from ChEMBL 36 via Core Engine