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Compound Detail

CHEMBL4170124

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COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170124
Phase Preclinical
Structure Type MOL
InChI Key KPQACHXXPDDTRO-XHQRYOPUSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
4.62
ALogP
9
HBA
0
HBD
109.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32FNO9S
MW 613.66
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.60

Activity Summary

IC50 5 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 5.65 5.65 2220.0 1
SMMC-7721
CHEMBL613831
 IC50 5.42 5.42 3840.0 1
HepG2
CHEMBL395
 IC50 5.38 5.38 4200.0 1
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11020.0 1
L02
CHEMBL4296457
 IC50 4.92 4.92 12050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 2220.0 nM 5.65 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
SMMC-7721 IC50 = 3840.0 nM 5.42 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
HepG2 IC50 = 4200.0 nM 5.38 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
Unchecked IC50 = 11020.0 nM 4.96 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
L02 IC50 = 12050.0 nM 4.92 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