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Compound Detail

CHEMBL1164872

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

Basic Information

ChEMBL ID CHEMBL1164872
Phase Preclinical
Structure Type MOL
InChI Key NHQAWDYBHFPUKA-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

446.5
MW (Da)
4.47
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.34
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 0.14

Activity Summary

IC50 12 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.4 5.4 4000.0 1
OE33
CHEMBL1075556
 IC50 4.55 4.55 28000.0 1
PC-3
CHEMBL390
 IC50 4.52 4.52 30000.0 1
MCF7
CHEMBL387
 IC50 4.46 4.46 35000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.42 4.3433 38000.0 3
A549
CHEMBL392
 IC50 4.41 4.41 39000.0 1
T98G
CHEMBL614775
 IC50 4.35 4.35 45000.0 1
ADMET
CHEMBL612558
 IC50 4.21 4.21 61000.0 1
NHDF
CHEMBL614200
 IC50 4.05 4.05 89000.0 1
LoVo
CHEMBL614721
 IC50 4.03 4.03 94000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 4000.0 nM 5.4 Anticancer activity against mouse B16F10 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
PC-3 IC50 = 30000.0 nM 4.52 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 35000.0 nM 4.46 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 38000.0 nM 4.42 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
A549 IC50 = 39000.0 nM 4.41 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Anticancer activity against human Hs683 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
ADMET IC50 = 61000.0 nM 4.21 Cytotoxicity against human WI38 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 62000.0 nM 4.21 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
NHDF IC50 = 89000.0 nM 4.05 Cytotoxicity against human NHDF cells by MTT assay 20466556
LoVo IC50 = 94000.0 nM 4.03 Anticancer activity against human LoVo 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