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Compound Detail

CHEMBL4781142

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5ccccn5)cc4c3)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781142
Phase Preclinical
Structure Type MOL
InChI Key WUIBKUPDTRVOCD-RWPZCVJISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
4.94
ALogP
6
HBA
3
HBD
104.3
PSA (Ų)
0.25
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N6O2
MW 450.50
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.67

Activity Summary

IC50 3 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.36 5.36 4370.0 1
L02
CHEMBL4296457
 IC50 4.99 4.99 10280.0 1
HepG2
CHEMBL395
 IC50 4.83 4.83 14740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 4370.0 nM 5.36 Antiproliferative activity against human SMMC-7721 cells assessed as reduction i... 32717483
L02 IC50 = 10280.0 nM 4.99 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 32717483
HepG2 IC50 = 14740.0 nM 4.83 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