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Compound Detail

CHEMBL4780326

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COc1cccc2c(Nc3ccc4[nH]c(C(=O)N/N=C/c5ccc(O)cc5O)cc4c3)cc(C)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780326
Phase Preclinical
Structure Type MOL
InChI Key JYXKBASDJSFCFU-CCVNUDIWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
4.95
ALogP
7
HBA
5
HBD
131.9
PSA (Ų)
0.17
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 C27H23N5O4
MW 481.51
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.12

Activity Summary

IC50 2 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.09 5.09 8150.0 1
L02
CHEMBL4296457
 IC50 4.8 4.8 15930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 8150.0 nM 5.09 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 32717483
L02 IC50 = 15930.0 nM 4.8 Cytotoxicity against human L02 cells assessed as reduction in cell viability inc... 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