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

CHEMBL1836545

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
COc1ccc(/C=C/c2c(/C=C/[N+](=O)[O-])cc(OC)c(OC)c2OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836545
Phase Preclinical
Structure Type MOL
InChI Key PAAQGOFRCKUKKX-OFJXCKHESA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
4.14
ALogP
6
HBA
0
HBD
80.1
PSA (Ų)
0.39
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 C20H21NO6
MW 371.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.27

Activity Summary

IC50 5 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-N-SH
CHEMBL614924
 IC50 10.68 10.68 0.0 1
MCF7
CHEMBL387
 IC50 10.67 10.67 0.0 1
A549
CHEMBL392
 IC50 10.39 10.39 0.0 1
Unchecked
CHEMBL612545
 IC50 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-N-SH IC50 = 0.0207 nM 10.68 Antiproliferative activity against human SK-N-SH cells assessed as cell viabilit... 21851083
MCF7 IC50 = 0.0214 nM 10.67 Antiproliferative activity against human MCF7 cells assessed as cell viability a... 21851083
A549 IC50 = 0.0404 nM 10.39 Antiproliferative activity against human A549 cells assessed as cell viability a... 21851083
Unchecked IC50 = 4900.0 nM 5.31 Inhibition of bovine tubulin assembly after 1 hr by fluorescence assay 21851083

Literature References

PubMed DOI Target Context # Activities
21851083 10.1021/jm200639r HeLa 8
21851083 10.1021/jm200639r Unchecked 2
21851083 10.1021/jm200639r A549 1
21851083 10.1021/jm200639r SK-N-SH 1
21851083 10.1021/jm200639r MCF7 1

Data from ChEMBL 36 via Core Engine