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Compound Detail

CHEMBL5565213

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCCOCCc1cn(CCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5565213
Phase Preclinical
Structure Type MOL
InChI Key GMDNLLLIUSKGDM-YPKPFQOOSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

852.9
MW (Da)
4.64
ALogP
15
HBA
2
HBD
215.8
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H48N6O12
MW 852.90
Aromatic Rings 4
Heavy Atoms 62
NP-Likeness -0.58

Activity Summary

IC50 6 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 7.21 7.21 61.0 1
HepG2
CHEMBL395
 IC50 6.89 6.89 128.0 1
MCF7
CHEMBL387
 IC50 6.61 6.61 247.0 1
A549
CHEMBL392
 IC50 6.26 6.26 544.0 1
HeLa
CHEMBL399
 IC50 5.9 5.9 1270.0 1
U-937
CHEMBL612794
 IC50 5.37 5.37 4316.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 61.0 nM 7.21 Antiproliferative activity against human MGC-803 cells incubated for 72 hrs 38171146
HepG2 IC50 = 128.0 nM 6.89 Antiproliferative activity against human HepG2 cells incubated for 72 hrs 38171146
MCF7 IC50 = 247.0 nM 6.61 Antiproliferative activity against human MCF7 cells incubated for 72 hrs 38171146
A549 IC50 = 544.0 nM 6.26 Antiproliferative activity against human A549 cells incubated for 72 hrs 38171146
HeLa IC50 = 1270.0 nM 5.9 Antiproliferative activity against human HeLa cells incubated for 72 hrs 38171146
U-937 IC50 = 4316.0 nM 5.37 Antiproliferative activity against human U-937 cells incubated for 72 hrs 38171146

Literature References

PubMed DOI Target Context # Activities
38171146 10.1016/j.ejmech.2023.116067 MCF7 1
38171146 10.1016/j.ejmech.2023.116067 A549 1
38171146 10.1016/j.ejmech.2023.116067 HepG2 1
38171146 10.1016/j.ejmech.2023.116067 MGC-803 1
38171146 10.1016/j.ejmech.2023.116067 HeLa 1
38171146 10.1016/j.ejmech.2023.116067 U-937 1

Data from ChEMBL 36 via Core Engine