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Compound Detail

CHEMBL4798991

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5ccc(C#N)cc5)cc4c3)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4798991
Phase Preclinical
Structure Type MOL
InChI Key VARYTGSRJINUIF-OKCVXOCRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
5.41
ALogP
6
HBA
3
HBD
115.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22N6O2
MW 474.52
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.70

Activity Summary

IC50 3 meas. best 5.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 5.63 5.63 2360.0 1
L02
CHEMBL4296457
 IC50 5.55 5.55 2800.0 1
HepG2
CHEMBL395
 IC50 4.98 4.98 10420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 2360.0 nM 5.63 Antiproliferative activity against human QGY-7703 cells assessed as reduction in... 32717483
L02 IC50 = 2800.0 nM 5.55 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32717483
HepG2 IC50 = 10420.0 nM 4.98 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32717483

Literature References

PubMed DOI Target Context # Activities
32717483 10.1016/j.ejmech.2020.112608 HepG2 1
32717483 10.1016/j.ejmech.2020.112608 QGY-7703 1
32717483 10.1016/j.ejmech.2020.112608 SMMC-7721 1
32717483 10.1016/j.ejmech.2020.112608 L02 1

Data from ChEMBL 36 via Core Engine