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Compound Detail

CHEMBL4159952

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

Basic Information

ChEMBL ID CHEMBL4159952
Phase Preclinical
Structure Type MOL
InChI Key XFBUSINGPGSAFX-GUJRAXHGSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

587.6
MW (Da)
4.28
ALogP
8
HBA
1
HBD
135.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29N3O7S
MW 587.65
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.95

Activity Summary

IC50 5 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.76 5.76 1730.0 1
QGY-7703
CHEMBL4296490
 IC50 5.72 5.72 1890.0 1
HepG2
CHEMBL395
 IC50 5.54 5.54 2890.0 1
L02
CHEMBL4296457
 IC50 4.87 4.87 13570.0 1
Unchecked
CHEMBL612545
 IC50 4.87 4.87 13630.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 1730.0 nM 5.76 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 29909338
QGY-7703 IC50 = 1890.0 nM 5.72 Cytotoxicity against human QGY7703 cells assessed as reduction in cell viability... 29909338
HepG2 IC50 = 2890.0 nM 5.54 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 29909338
Unchecked IC50 = 13630.0 nM 4.87 Cytotoxicity against human HHL5 cells assessed as reduction in cell viability af... 29909338
L02 IC50 = 13570.0 nM 4.87 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 7
29909338 10.1016/j.ejmech.2018.06.027 Unchecked 5
29909338 10.1016/j.ejmech.2018.06.027 QGY-7703 4
29909338 10.1016/j.ejmech.2018.06.027 SMMC-7721 4
29909338 10.1016/j.ejmech.2018.06.027 RAW264.7 3
29909338 10.1016/j.ejmech.2018.06.027 Transcription factor p65 2
29909338 10.1016/j.ejmech.2018.06.027 L02 1

Data from ChEMBL 36 via Core Engine