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Compound Detail

CHEMBL1164100

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

Basic Information

ChEMBL ID CHEMBL1164100
Phase Preclinical
Structure Type MOL
InChI Key QYFNSLNMLBHCHL-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.08
ALogP
8
HBA
4
HBD
133.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22O8
MW 390.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.23

Activity Summary

IC50 12 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.0 5.0 10000.0 1
T98G
CHEMBL614775
 IC50 4.62 4.62 24000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.36 4.3133 44000.0 3
LoVo
CHEMBL614721
 IC50 4.36 4.36 44000.0 1
A549
CHEMBL392
 IC50 4.34 4.34 46000.0 1
OE33
CHEMBL1075556
 IC50 4.26 4.26 55000.0 1
MCF7
CHEMBL387
 IC50 4.16 4.16 69000.0 1
NHDF
CHEMBL614200
 IC50 4.14 4.14 72000.0 1
ADMET
CHEMBL612558
 IC50 4.07 4.07 86000.0 1
PC-3
CHEMBL390
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 10000.0 nM 5.0 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 24000.0 nM 4.62 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 44000.0 nM 4.36 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 44000.0 nM 4.36 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
A549 IC50 = 46000.0 nM 4.34 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 49000.0 nM 4.31 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 54000.0 nM 4.27 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
OE33 IC50 = 55000.0 nM 4.26 Anticancer activity against human OE33 cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 69000.0 nM 4.16 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
NHDF IC50 = 72000.0 nM 4.14 Cytotoxicity against human NHDF cells by MTT assay 20466556
ADMET IC50 = 86000.0 nM 4.07 Cytotoxicity against human WI38 cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 88000.0 nM 4.06 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
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