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Compound Detail

CHEMBL5173474

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CCOC(=O)c1c(C(=O)c2nccc3cc4c(cc23)OCO4)ccc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5173474
Phase Preclinical
Structure Type MOL
InChI Key OLVJTFFFMUKDIV-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
3.10
ALogP
8
HBA
0
HBD
93.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15NO7
MW 393.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.18

Activity Summary

IC50 3 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 4.18 4.18 66100.0 1
MGC-803
CHEMBL3706566
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 66100.0 nM 4.18 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 35286954
MGC-803 IC50 = 76000.0 nM 4.12 Antiproliferative activity against human MGC-803 cells assessed as reduction in ... 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