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Compound Detail

CHEMBL4088441

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COc1cc(OC)c(OC)cc1/C=C/C(=O)N1CCC=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088441
Phase Preclinical
Structure Type MOL
InChI Key OCZKAIZTARWRKJ-BQYQJAHWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
2.04
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.78
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 C17H19NO5
MW 317.34
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.67

Activity Summary

IC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3400.0 nM 5.47 Antiproliferative activity in human MCF7 cells assessed as cell viability after ... 27689728

Literature References

PubMed DOI Target Context # Activities
27689728 10.1016/j.ejmech.2016.09.048 MCF7 3
27689728 10.1016/j.ejmech.2016.09.048 MCF-10A 3

Data from ChEMBL 36 via Core Engine