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Compound Detail

CHEMBL5169562

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COc1cc2c(cc1C(=O)c1nccc3cc4c(cc13)OCO4)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5169562
Phase Preclinical
Structure Type MOL
InChI Key FTSSKILZOKLSLS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.3
MW (Da)
2.93
ALogP
7
HBA
0
HBD
76.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H13NO6
MW 351.31
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.24

Activity Summary

IC50 3 meas. best 5.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 5.11 5.11 7800.0 1
HGC-27
CHEMBL1075463
 IC50 5.03 5.03 9300.0 1
GES1
CHEMBL4296415
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 7800.0 nM 5.11 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 35286954
HGC-27 IC50 = 9300.0 nM 5.03 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 35286954
GES1 IC50 = 76000.0 nM 4.12 Antiproliferative activity against human GES1 cells assessed as reduction in cel... 35286954

Literature References

PubMed DOI Target Context # Activities
35286954 10.1016/j.bmc.2022.116705 MGC-803 1
35286954 10.1016/j.bmc.2022.116705 HGC-27 1
35286954 10.1016/j.bmc.2022.116705 GES1 1

Data from ChEMBL 36 via Core Engine