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Compound Detail

CHEMBL4175079

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COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C/C(=C\c3ccccc3F)C2=O)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175079
Phase Preclinical
Structure Type MOL
InChI Key XVFWOHRWAMSCPU-BXBSGWAFSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
4.54
ALogP
6
HBA
1
HBD
102.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27FN2O6S
MW 550.61
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.18

Activity Summary

IC50 5 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 5.43 5.43 3690.0 1
SMMC-7721
CHEMBL613831
 IC50 5.28 5.28 5210.0 1
HepG2
CHEMBL395
 IC50 5.17 5.17 6800.0 1
L02
CHEMBL4296457
 IC50 4.81 4.81 15400.0 1
Unchecked
CHEMBL612545
 IC50 4.81 4.81 15330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 3690.0 nM 5.43 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
SMMC-7721 IC50 = 5210.0 nM 5.28 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
HepG2 IC50 = 6800.0 nM 5.17 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
Unchecked IC50 = 15330.0 nM 4.81 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
L02 IC50 = 15400.0 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