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Compound Detail

CHEMBL1928752

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O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1928752
Phase Preclinical
Structure Type MOL
InChI Key PEOUABQULHQJDZ-FPYGCLRLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

258.2
MW (Da)
3.13
ALogP
3
HBA
2
HBD
57.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11FO3
MW 258.25
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.18

Activity Summary

IC50 2 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 5.08 5.08 8310.0 1
SNU-638
CHEMBL614935
 IC50 5.03 5.03 9430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 8310.0 nM 5.08 Cytotoxicity against human T47D cells by MTT assay 23608763
SNU-638 IC50 = 9430.0 nM 5.03 Cytotoxicity against human SNU638 cells by MTT assay 23608763

Literature References

PubMed DOI Target Context # Activities
22177409 10.1016/j.bmc.2011.11.042 MCF7 3
23608763 10.1016/j.bmcl.2013.03.106 DNA topoisomerase 2-alpha 2
23608763 10.1016/j.bmcl.2013.03.106 DNA topoisomerase 1 2
22177409 10.1016/j.bmc.2011.11.042 NCI-H460 1
22177409 10.1016/j.bmc.2011.11.042 NON-PROTEIN TARGET 1
23608763 10.1016/j.bmcl.2013.03.106 SNU-638 1
23608763 10.1016/j.bmcl.2013.03.106 T47D 1
23608763 10.1016/j.bmcl.2013.03.106 Procathepsin L 1
23608763 10.1016/j.bmcl.2013.03.106 Cathepsin B 1

Data from ChEMBL 36 via Core Engine