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Compound Detail

CHEMBL4294632

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O=C1OCC(c2ccc3c(c2)OCO3)=C1c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4294632
Phase Preclinical
Structure Type MOL
InChI Key AFXQNGKGDYJADP-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
2.61
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12O6
MW 324.29
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.62

Activity Summary

IC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.8 4.8 16010.0 1
HL-60
CHEMBL383
 IC50 4.76 4.76 17390.0 1
TERT-RPE1
CHEMBL615013
 IC50 4.45 4.45 35530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 16010.0 nM 4.8 Cytotoxicity against human K562 cells assessed as reduction in cell viability af... 29223099
HL-60 IC50 = 17390.0 nM 4.76 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 29223099
TERT-RPE1 IC50 = 35530.0 nM 4.45 Cytotoxicity against human RPE1 cells assessed as reduction in cell viability af... 29223099

Literature References

PubMed DOI Target Context # Activities
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus aureus 4
29223099 10.1016/j.ejmech.2017.11.078 Klebsiella pneumoniae 4
29223099 10.1016/j.ejmech.2017.11.078 TERT-RPE1 2
29223099 10.1016/j.ejmech.2017.11.078 K562 2
29223099 10.1016/j.ejmech.2017.11.078 HL-60 2
29223099 10.1016/j.ejmech.2017.11.078 PC-3 2
29223099 10.1016/j.ejmech.2017.11.078 HepG2 2
29223099 10.1016/j.ejmech.2017.11.078 Staphylococcus epidermidis 2
29223099 10.1016/j.ejmech.2017.11.078 Enterococcus sp. 2
29223099 10.1016/j.ejmech.2017.11.078 Escherichia coli 2
29223099 10.1016/j.ejmech.2017.11.078 Pseudomonas aeruginosa 2
29223099 10.1016/j.ejmech.2017.11.078 BJ 1
29223099 10.1016/j.ejmech.2017.11.078 MCF7 1

Data from ChEMBL 36 via Core Engine