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Compound Detail

CHEMBL3823189

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COc1cc(/C=C/C(=O)OCCCc2ccc(O)cc2)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823189
Phase Preclinical
Structure Type MOL
InChI Key XEAKCBVFEADIQX-JXMROGBWSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.30
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.43
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 C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.58

Activity Summary

IC50 6 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.39 5.2 4100.0 3
MDA-MB-468
CHEMBL614335
 IC50 5.13 5.13 7400.0 1
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 4100.0 nM 5.39 Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ... 27258622
MDA-MB-231 IC50 = 4400.0 nM 5.36 Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses... 27258622
MDA-MB-468 IC50 = 7400.0 nM 5.13 Antiproliferative activity against human MDA-MB-468 cells expressing c-MET asses... 27258622
Hepatocyte growth factor receptor IC50 = 9100.0 nM 5.04 Inhibition of recombinant human N-terminal His-tagged cytoplasmic c-MET kinase d... 27258622
MDA-MB-231 IC50 = 14200.0 nM 4.85 Antiinvasive activity against human MDA-MB-231 cells expressing c-MET assessed a... 27258622

Literature References

PubMed DOI Target Context # Activities
27258622 10.1016/j.ejmech.2016.04.043 MDA-MB-231 3
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
27258622 10.1016/j.ejmech.2016.04.043 ADMET 1

Data from ChEMBL 36 via Core Engine