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Compound Detail

CHEMBL4165653

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O=C1/C(=C/c2ccccc2F)CN(S(=O)(=O)c2ccc(F)cc2)C/C1=C\c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4165653
Phase Preclinical
Structure Type MOL
InChI Key JUJSVKWVMVCBQX-IWGRKNQJSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
4.84
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H18F3NO3S
MW 469.48
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.17

Activity Summary

IC50 9 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.14 5.12 7220.0 2
SMMC-7721
CHEMBL613831
 IC50 5.11 5.095 7700.0 2
QGY-7703
CHEMBL4296490
 IC50 5.07 5.07 8500.0 1
Unchecked
CHEMBL612545
 IC50 4.87 4.855 13420.0 2
L02
CHEMBL4296457
 IC50 4.76 4.74 17500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 7220.0 nM 5.14 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
SMMC-7721 IC50 = 7700.0 nM 5.11 Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... 32371335
HepG2 IC50 = 8000.0 nM 5.1 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 32371335
SMMC-7721 IC50 = 8370.0 nM 5.08 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
QGY-7703 IC50 = 8500.0 nM 5.07 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
Unchecked IC50 = 13420.0 nM 4.87 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
Unchecked IC50 = 14500.0 nM 4.84 Cytotoxicity against human HHL-5 cells assessed as reduction in cell viability i... 32371335
L02 IC50 = 17500.0 nM 4.76 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32371335
L02 IC50 = 19100.0 nM 4.72 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
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