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

CHEMBL1164468

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
O=C(OCCCCCCOC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164468
Phase Preclinical
Structure Type MOL
InChI Key KKMQNWAUGKFRNL-UHFFFAOYSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
2.49
ALogP
10
HBA
6
HBD
174.0
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O10
MW 422.39
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.33

Activity Summary

IC50 11 meas. best 4.57
EC50 1 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 EC50 4.8 4.8 16000.0 1
B16-F10
CHEMBL612656
 IC50 4.57 4.57 27000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.51 4.3567 31000.0 3
T98G
CHEMBL614775
 IC50 4.35 4.35 45000.0 1
LoVo
CHEMBL614721
 IC50 4.32 4.32 48000.0 1
MCF7
CHEMBL387
 IC50 4.28 4.28 53000.0 1
OE33
CHEMBL1075556
 IC50 4.14 4.14 73000.0 1
A549
CHEMBL392
 IC50 4.14 4.14 72000.0 1
NHDF
CHEMBL614200
 IC50 4.1 4.1 79000.0 1
PC-3
CHEMBL390
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus EC50 = 16000.0 nM 4.8 Antiviral activity against HCV genotype 1b I389luc-ubi-neo/NS3-3'/5.1 replicons ... 25617695
B16-F10 IC50 = 27000.0 nM 4.57 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 31000.0 nM 4.51 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 45000.0 nM 4.35 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 48000.0 nM 4.32 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 53000.0 nM 4.28 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 52000.0 nM 4.28 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 53000.0 nM 4.28 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
OE33 IC50 = 73000.0 nM 4.14 Anticancer activity against human OE33 cells after 24 hrs by MTT assay 20466556
A549 IC50 = 72000.0 nM 4.14 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
NHDF IC50 = 79000.0 nM 4.1 Cytotoxicity against human NHDF cells by MTT assay 20466556
PC-3 IC50 = 81000.0 nM 4.09 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556

Literature References

PubMed DOI Target Context # Activities
20466556 10.1016/j.bmc.2010.04.047 NON-PROTEIN TARGET 3
25617695 10.1016/j.ejmech.2015.01.033 NON-PROTEIN TARGET 1
20466556 10.1016/j.bmc.2010.04.047 LoVo 1
25617695 10.1016/j.ejmech.2015.01.033 Vesicular stomatitis virus 1
25617695 10.1016/j.ejmech.2015.01.033 Vaccinia virus 1
25617695 10.1016/j.ejmech.2015.01.033 ADMET 1
25617695 10.1016/j.ejmech.2015.01.033 Hepatitis C virus 1
25617695 10.1016/j.ejmech.2015.01.033 CCRF-CEM 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 2 1
25617695 10.1016/j.ejmech.2015.01.033 Human immunodeficiency virus 1 1
20466556 10.1016/j.bmc.2010.04.047 A549 1
20466556 10.1016/j.bmc.2010.04.047 MCF7 1
20466556 10.1016/j.bmc.2010.04.047 PC-3 1
20466556 10.1016/j.bmc.2010.04.047 OE33 1
20466556 10.1016/j.bmc.2010.04.047 B16-F10 1
20466556 10.1016/j.bmc.2010.04.047 ADMET 1
20466556 10.1016/j.bmc.2010.04.047 NHDF 1
20466556 10.1016/j.bmc.2010.04.047 No relevant target 1
20466556 10.1016/j.bmc.2010.04.047 Aurora kinase A 1
20466556 10.1016/j.bmc.2010.04.047 Aurora kinase B 1

Data from ChEMBL 36 via Core Engine