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Compound Detail

CHEMBL3823683

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COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3823683
Phase Preclinical
Structure Type MOL
InChI Key HBYWSTUEWLEPMS-VBNZEHGJSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
1.77
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H22O7
MW 362.38
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.54

Activity Summary

IC50 3 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.86 4.475 13800.0 2
MDA-MB-468
CHEMBL614335
 IC50 4.03 4.03 93700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 13800.0 nM 4.86 Antimigratory activity against human MDA-MB-231 cells expressing c-MET assessed ... 27258622
MDA-MB-231 IC50 = 80400.0 nM 4.09 Antiproliferative activity against human MDA-MB-231 cells expressing c-MET asses... 27258622
MDA-MB-468 IC50 = 93700.0 nM 4.03 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