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Compound Detail

CHEMBL1163780

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COc1cc(C(=O)OCCCCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1163780
Phase Preclinical
Structure Type MOL
InChI Key SAFCXUZYFBMWGZ-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
5.25
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34O8
MW 474.55
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.13

Activity Summary

IC50 12 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.22 5.22 6000.0 1
MCF7
CHEMBL387
 IC50 4.64 4.64 23000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.6 4.5567 25000.0 3
PC-3
CHEMBL390
 IC50 4.58 4.58 26000.0 1
OE33
CHEMBL1075556
 IC50 4.55 4.55 28000.0 1
LoVo
CHEMBL614721
 IC50 4.55 4.55 28000.0 1
NHDF
CHEMBL614200
 IC50 4.54 4.54 29000.0 1
A549
CHEMBL392
 IC50 4.52 4.52 30000.0 1
T98G
CHEMBL614775
 IC50 4.52 4.52 30000.0 1
ADMET
CHEMBL612558
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 6000.0 nM 5.22 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 23000.0 nM 4.64 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 25000.0 nM 4.6 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 26000.0 nM 4.58 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 28000.0 nM 4.55 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
OE33 IC50 = 28000.0 nM 4.55 Anticancer activity against human OE33 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 28000.0 nM 4.55 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
NHDF IC50 = 29000.0 nM 4.54 Cytotoxicity against human NHDF cells by MTT assay 20466556
A549 IC50 = 30000.0 nM 4.52 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 30000.0 nM 4.52 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 30000.0 nM 4.52 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
ADMET IC50 = 46000.0 nM 4.34 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 A549 1
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 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

Data from ChEMBL 36 via Core Engine