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Compound Detail

CHEMBL4284035

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O=C1OCC(c2ccc(O)c(O)c2)=C1c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284035
Phase Preclinical
Structure Type MOL
InChI Key SWQREUPIFOIJSE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.27
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.58
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 C16H12O5
MW 284.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.23

Activity Summary

IC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.79 4.79 16190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 16190.0 nM 4.79 Cytotoxicity against human K562 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