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Compound Detail

CHEMBL3822833

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

Basic Information

ChEMBL ID CHEMBL3822833
Phase Preclinical
Structure Type MOL
InChI Key MMWOJFOZPKBSNX-NNMZAIBHSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.39
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.53
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 C21H22O7
MW 386.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.84

Activity Summary

IC50 3 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.73 4.64 18800.0 2
MDA-MB-468
CHEMBL614335
 IC50 4.51 4.51 31200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 18800.0 nM 4.73 Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ... 27258622
MDA-MB-231 IC50 = 27900.0 nM 4.55 Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses... 27258622
MDA-MB-468 IC50 = 31200.0 nM 4.51 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