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Compound Detail

CHEMBL4169672

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COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(F)cc3)C/C(=C\c3ccccc3F)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169672
Phase Preclinical
Structure Type MOL
InChI Key SKYQJVWSDPPMBD-DVRXAFCDSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

541.6
MW (Da)
4.73
ALogP
6
HBA
0
HBD
82.1
PSA (Ų)
0.40
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 C28H25F2NO6S
MW 541.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.95

Activity Summary

IC50 5 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.2 5.2 6340.0 1
HepG2
CHEMBL395
 IC50 5.1 5.1 7940.0 1
QGY-7703
CHEMBL4296490
 IC50 4.88 4.88 13320.0 1
Unchecked
CHEMBL612545
 IC50 4.8 4.8 15930.0 1
L02
CHEMBL4296457
 IC50 4.75 4.75 17620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 6340.0 nM 5.2 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
HepG2 IC50 = 7940.0 nM 5.1 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
QGY-7703 IC50 = 13320.0 nM 4.88 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
Unchecked IC50 = 15930.0 nM 4.8 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
L02 IC50 = 17620.0 nM 4.75 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 RAW264.7 2
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

Data from ChEMBL 36 via Core Engine