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Compound Detail

CHEMBL4164441

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COc1cc(/C=C2\CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164441
Phase Preclinical
Structure Type MOL
InChI Key ZCCCHTMBNYWILI-FWSOMWAYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

607.6
MW (Da)
4.32
ALogP
9
HBA
1
HBD
154.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29N3O9S
MW 607.64
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.03

Activity Summary

IC50 5 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.71 5.71 1950.0 1
QGY-7703
CHEMBL4296490
 IC50 5.59 5.59 2550.0 1
HepG2
CHEMBL395
 IC50 5.48 5.48 3340.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14160.0 1
L02
CHEMBL4296457
 IC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 1950.0 nM 5.71 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
QGY-7703 IC50 = 2550.0 nM 5.59 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
HepG2 IC50 = 3340.0 nM 5.48 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
Unchecked IC50 = 14160.0 nM 4.85 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
L02 IC50 = 15600.0 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