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Compound Detail

CHEMBL1165527

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

Basic Information

ChEMBL ID CHEMBL1165527
Phase Preclinical
Structure Type MOL
InChI Key GVNLJMMUFRRTAY-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
3.47
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O8
MW 404.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.22

Activity Summary

IC50 12 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 6.0 6.0 1000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 4.6333 10000.0 3
T98G
CHEMBL614775
 IC50 4.96 4.96 11000.0 1
A549
CHEMBL392
 IC50 4.75 4.75 18000.0 1
MCF7
CHEMBL387
 IC50 4.68 4.68 21000.0 1
LoVo
CHEMBL614721
 IC50 4.58 4.58 26000.0 1
OE33
CHEMBL1075556
 IC50 4.47 4.47 34000.0 1
PC-3
CHEMBL390
 IC50 4.36 4.36 44000.0 1
NHDF
CHEMBL614200
 IC50 4.08 4.08 84000.0 1
ADMET
CHEMBL612558
 IC50 4.05 4.05 89000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 1000.0 nM 6.0 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 10000.0 nM 5.0 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 11000.0 nM 4.96 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
A549 IC50 = 18000.0 nM 4.75 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 21000.0 nM 4.68 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 26000.0 nM 4.58 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 31000.0 nM 4.51 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
OE33 IC50 = 34000.0 nM 4.47 Anticancer activity against human OE33 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 41000.0 nM 4.39 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 44000.0 nM 4.36 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556
NHDF IC50 = 84000.0 nM 4.08 Cytotoxicity against human NHDF cells by MTT assay 20466556
ADMET IC50 = 89000.0 nM 4.05 Cytotoxicity against human WI38 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
20466556 10.1016/j.bmc.2010.04.047 LoVo 1
20466556 10.1016/j.bmc.2010.04.047 T98G 1
20466556 10.1016/j.bmc.2010.04.047 Aurora kinase B 1
20466556 10.1016/j.bmc.2010.04.047 Aurora kinase A 1
20466556 10.1016/j.bmc.2010.04.047 No relevant target 1
20466556 10.1016/j.bmc.2010.04.047 NHDF 1
20466556 10.1016/j.bmc.2010.04.047 ADMET 1
20466556 10.1016/j.bmc.2010.04.047 B16-F10 1
20466556 10.1016/j.bmc.2010.04.047 OE33 1
20466556 10.1016/j.bmc.2010.04.047 PC-3 1
20466556 10.1016/j.bmc.2010.04.047 MCF7 1
20466556 10.1016/j.bmc.2010.04.047 A549 1

Data from ChEMBL 36 via Core Engine