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Compound Detail

CHEMBL4790043

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5cc6ccccc6nc5Cl)cc4c3)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790043
Phase Preclinical
Structure Type MOL
InChI Key XPZBBEPLZKQWNZ-KPGMTVGESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

535.0
MW (Da)
6.74
ALogP
6
HBA
3
HBD
104.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H23ClN6O2
MW 535.01
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -1.51

Activity Summary

IC50 2 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
QGY-7703
CHEMBL4296490
 IC50 5.03 5.03 9310.0 1
SMMC-7721
CHEMBL613831
 IC50 4.73 4.73 18800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
QGY-7703 IC50 = 9310.0 nM 5.03 Antiproliferative activity against human QGY-7703 cells assessed as reduction in... 32717483
SMMC-7721 IC50 = 18800.0 nM 4.73 Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... 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