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Compound Detail

CHEMBL3823869

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COc1cc(CCC(=O)OCCc2ccc(O)cc2)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823869
Phase Preclinical
Structure Type MOL
InChI Key LRNXJYNOBJGHIF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.83
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.72
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 C19H22O6
MW 346.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.48

Activity Summary

IC50 2 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.04 4.04 91300.0 1
MDA-MB-468
CHEMBL614335
 IC50 4.04 4.04 92200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 91300.0 nM 4.04 Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses... 27258622
MDA-MB-468 IC50 = 92200.0 nM 4.04 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