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Compound Detail

CHEMBL3823987

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O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823987
Phase Preclinical
Structure Type MOL
InChI Key WSVHNJHYLLZVOR-XBXARRHUSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.60
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O5
MW 300.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.83

Activity Summary

IC50 3 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.9 4.85 12700.0 2
MDA-MB-468
CHEMBL614335
 IC50 4.69 4.69 20300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 12700.0 nM 4.9 Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ... 27258622
MDA-MB-231 IC50 = 16000.0 nM 4.8 Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses... 27258622
MDA-MB-468 IC50 = 20300.0 nM 4.69 Antiproliferative activity against human MDA-MB-468 cells expressing c-MET asses... 27258622

Literature References

PubMed DOI Target Context # Activities
27258622 10.1016/j.ejmech.2016.04.043 MDA-MB-231 2
27258622 10.1016/j.ejmech.2016.04.043 Hepatocyte growth factor receptor 1
27258622 10.1016/j.ejmech.2016.04.043 MDA-MB-468 1

Data from ChEMBL 36 via Core Engine