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Compound Detail

CHEMBL4864836

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COc1ccc(C(=O)c2cc(OC)c(OC)c(OC)c2)cc1/C=C/C(=O)Nc1ccccc1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4864836
Phase Preclinical
Structure Type MOL
InChI Key MZZQUMQTWMDSTM-ZRDIBKRKSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
4.19
ALogP
7
HBA
2
HBD
109.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N2O6
MW 462.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.29

Activity Summary

IC50 6 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.08 6.08 828.0 1
MGC-803
CHEMBL3706566
 IC50 5.96 5.96 1103.0 1
HepG2
CHEMBL395
 IC50 5.93 5.93 1165.0 1
HeLa
CHEMBL399
 IC50 5.93 5.93 1181.0 1
U-937
CHEMBL612794
 IC50 5.65 5.65 2246.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 828.0 nM 6.08 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 34454126
MGC-803 IC50 = 1103.0 nM 5.96 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 34454126
HepG2 IC50 = 1165.0 nM 5.93 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 34454126
HeLa IC50 = 1181.0 nM 5.93 Antiproliferative activity against human HeLa cells assessed as cell growth inhi... 34454126
U-937 IC50 = 2246.0 nM 5.65 Antiproliferative activity against human U-937 cells assessed as cell growth inh... 34454126

Literature References

PubMed DOI Target Context # Activities
34454126 10.1016/j.ejmech.2021.113790 U-937 1
34454126 10.1016/j.ejmech.2021.113790 A549 1
34454126 10.1016/j.ejmech.2021.113790 MGC-803 1
34454126 10.1016/j.ejmech.2021.113790 HepG2 1
34454126 10.1016/j.ejmech.2021.113790 MCF7 1
34454126 10.1016/j.ejmech.2021.113790 HeLa 1

Data from ChEMBL 36 via Core Engine