Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4090678

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1c(OCCCCNCc2ccccc2)cc(O)c2c(=O)cc(-c3ccccc3)oc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4090678
Phase Preclinical
Structure Type MOL
InChI Key LUEASOOLPAUBEG-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
5.12
ALogP
6
HBA
2
HBD
80.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO5
MW 445.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.46

Activity Summary

IC50 4 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.34 5.34 4590.0 1
HepG2
CHEMBL395
 IC50 4.34 4.34 45700.0 2
Unchecked
CHEMBL612545
 IC50 4.32 4.32 48100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4590.0 nM 5.34 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 28117202
HepG2 IC50 = 45700.0 nM 4.34 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
HepG2 IC50 = 45708.82 nM 4.34 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
Unchecked IC50 = 48100.0 nM 4.32 Cytotoxicity against human BCG823 cells assessed as reduction in cell viability ... 28117202

Literature References

PubMed DOI Target Context # Activities
28117202 10.1016/j.bmcl.2016.12.076 HepG2 2
28117202 10.1016/j.bmcl.2016.12.076 A549 1
28117202 10.1016/j.bmcl.2016.12.076 Unchecked 1

Data from ChEMBL 36 via Core Engine