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Compound Detail

CHEMBL3822800

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COc1cc(CCOC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3822800
Phase Preclinical
Structure Type MOL
InChI Key OAPQWNFMFQAOFV-FNORWQNLSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.92
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O7
MW 374.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.67

Activity Summary

IC50 7 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.0 6.0 1000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.6 5.53 2500.0 3
MDA-MB-468
CHEMBL614335
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 1000.0 nM 6.0 Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase d... 27258622
MDA-MB-231 IC50 = 2500.0 nM 5.6 Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ... 27258622
MDA-MB-231 IC50 = 2700.0 nM 5.57 Antiinvasive activity against human MDA-MB-231 cells expressing c-MET assessed a... 27258622
MDA-MB-231 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses... 27258622
MDA-MB-468 IC50 = 6000.0 nM 5.22 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 10
27258622 10.1016/j.ejmech.2016.04.043 Hepatocyte growth factor receptor 3
27258622 10.1016/j.ejmech.2016.04.043 MDA-MB-468 3
27258622 10.1016/j.ejmech.2016.04.043 ADMET 2
27258622 10.1016/j.ejmech.2016.04.043 T47D 1

Data from ChEMBL 36 via Core Engine