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Compound Detail

CHEMBL4792104

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COc1ccc2[nH]c(C)c(/C=N/NC(=O)c3cc4cc(Nc5cc(C)nc6c(OC)cccc56)ccc4[nH]3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4792104
Phase Preclinical
Structure Type MOL
InChI Key BYFUITFHOWNSFV-KPGMTVGESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
6.34
ALogP
6
HBA
4
HBD
116.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28N6O3
MW 532.60
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.18 5.18 6620.0 1
QGY-7703
CHEMBL4296490
 IC50 4.85 4.85 14130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 6620.0 nM 5.18 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32717483
QGY-7703 IC50 = 14130.0 nM 4.85 Antiproliferative activity against human QGY-7703 cells assessed as reduction in... 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