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Compound Detail

CHEMBL3897158

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O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3897158
Phase Preclinical
Structure Type MOL
InChI Key AORSAHJMPMPCQF-SOFGYWHQSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.60
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16O5
MW 300.31
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.72

Activity Summary

IC50 4 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.55 21800.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 21800.0 nM 4.66 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 27979593
NON-PROTEIN TARGET IC50 = 24400.0 nM 4.61 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 27979593
NON-PROTEIN TARGET IC50 = 29400.0 nM 4.53 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 27979593
NON-PROTEIN TARGET IC50 = 40200.0 nM 4.4 Antiproliferative activity against human ECA109 cells after 48 hrs by MTT assay 27979593

Literature References

PubMed DOI Target Context # Activities
27979593 10.1016/j.bmcl.2016.12.007 NON-PROTEIN TARGET 4

Data from ChEMBL 36 via Core Engine