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Compound Detail

CHEMBL3238337

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O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3238337
Phase Preclinical
Structure Type MOL
InChI Key GPZRMFBTKLITBY-NXZHAISVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
4.94
ALogP
6
HBA
0
HBD
71.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H18O6
MW 426.42
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.03

Activity Summary

IC50 2 meas. best 4.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.51 4.51 30600.0 1
WRL68
CHEMBL612587
 IC50 4.1 4.1 80100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 30600.0 nM 4.51 Cytotoxicity against human MCF7 cells preincubated for 4 hrs followed by incubat... 29605808
WRL68 IC50 = 80100.0 nM 4.1 Cytotoxicity against human WRL68 cells preincubated for 4 hrs followed by incuba... 29605808

Literature References

PubMed DOI Target Context # Activities
24611893 10.1021/jm401879z Broad substrate specificity ATP-binding cassette transporter ABCG2 1
29605808 10.1016/j.ejmech.2018.03.063 DLD-1 1
29605808 10.1016/j.ejmech.2018.03.063 MCF7 1
29605808 10.1016/j.ejmech.2018.03.063 WRL68 1
29605808 10.1016/j.ejmech.2018.03.063 A-431 1
29605808 10.1016/j.ejmech.2018.03.063 A549 1
32721784 10.1016/j.ejmech.2020.112607 No relevant target 1

Data from ChEMBL 36 via Core Engine