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Compound Detail

CHEMBL1164098

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COc1ccc(C(=O)OCCCCCCOC(=O)c2ccc(OC)c(OC)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164098
Phase Preclinical
Structure Type MOL
InChI Key QOQVDMLPZGALKE-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.30
ALogP
8
HBA
0
HBD
89.5
PSA (Ų)
0.33
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30O8
MW 446.50
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.10

Activity Summary

IC50 6 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.34 4.32 46000.0 3
A549
CHEMBL392
 IC50 4.34 4.34 46000.0 1
LoVo
CHEMBL614721
 IC50 4.09 4.09 82000.0 1
PC-3
CHEMBL390
 IC50 4.07 4.07 86000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 46000.0 nM 4.34 Anticancer activity against human U373 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 Hs683 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
LoVo IC50 = 82000.0 nM 4.09 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 86000.0 nM 4.07 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 No relevant target 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