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Compound Detail

CHEMBL4166712

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CC(=O)Nc1ccc(S(=O)(=O)N2C/C(=C\c3ccccc3F)C(=O)/C(=C/c3ccccc3F)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166712
Phase Preclinical
Structure Type MOL
InChI Key AEYFIYXOBHZVFX-NNFYUIBOSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
4.66
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22F2N2O4S
MW 508.55
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.25

Activity Summary

IC50 9 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.28 5.255 5200.0 2
QGY-7703
CHEMBL4296490
 IC50 5.26 5.26 5500.0 1
SMMC-7721
CHEMBL613831
 IC50 5.13 5.125 7490.0 2
L02
CHEMBL4296457
 IC50 4.94 4.935 11500.0 2
Unchecked
CHEMBL612545
 IC50 4.88 4.875 13260.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 5200.0 nM 5.28 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 32371335
QGY-7703 IC50 = 5500.0 nM 5.26 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
HepG2 IC50 = 5840.0 nM 5.23 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
SMMC-7721 IC50 = 7490.0 nM 5.13 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
SMMC-7721 IC50 = 7500.0 nM 5.12 Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... 32371335
L02 IC50 = 11500.0 nM 4.94 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32371335
L02 IC50 = 11610.0 nM 4.93 Cytotoxicity against human LO2 cells assessed as reduction in cell viability aft... 29909338
Unchecked IC50 = 13260.0 nM 4.88 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
Unchecked IC50 = 13600.0 nM 4.87 Cytotoxicity against human HHL-5 cells assessed as reduction in cell viability i... 32371335

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
32371335 10.1016/j.ejmech.2020.112366 HepG2 1
32371335 10.1016/j.ejmech.2020.112366 SMMC-7721 1
32371335 10.1016/j.ejmech.2020.112366 Unchecked 1
32371335 10.1016/j.ejmech.2020.112366 L02 1
32371335 10.1016/j.ejmech.2020.112366 RAW264.7 1

Data from ChEMBL 36 via Core Engine