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Compound Detail

CHEMBL5186639

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CC(=O)c1ccc2c(c1Cn1ccc3cc4c(cc3c1=O)OCO4)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186639
Phase Preclinical
Structure Type MOL
InChI Key OYCDIRUGACCROL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

365.3
MW (Da)
2.71
ALogP
7
HBA
0
HBD
76.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H15NO6
MW 365.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.15

Activity Summary

IC50 3 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HGC-27
CHEMBL1075463
 IC50 4.27 4.27 53800.0 1
MGC-803
CHEMBL3706566
 IC50 4.1 4.1 79900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HGC-27 IC50 = 53800.0 nM 4.27 Antiproliferative activity against human HGC-27 cells assessed as reduction in c... 35286954
MGC-803 IC50 = 79900.0 nM 4.1 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