Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4161740

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3ccccc3F)C2=O)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161740
Phase Preclinical
Structure Type MOL
InChI Key DUTKLVMANQNJCU-FENOTYGDSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
4.72
ALogP
5
HBA
0
HBD
72.9
PSA (Ų)
0.45
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 C27H23F2NO5S
MW 511.55
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.16 5.16 6890.0 1
HepG2
CHEMBL395
 IC50 5.03 5.03 9300.0 1
QGY-7703
CHEMBL4296490
 IC50 4.85 4.85 14040.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.8 16010.0 1
L02
CHEMBL4296457
 IC50 4.73 4.73 18450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 6890.0 nM 5.16 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
HepG2 IC50 = 9300.0 nM 5.03 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
QGY-7703 IC50 = 14040.0 nM 4.85 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
Unchecked IC50 = 16010.0 nM 4.8 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
L02 IC50 = 18450.0 nM 4.73 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