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Compound Detail

CHEMBL1164563

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

Basic Information

ChEMBL ID CHEMBL1164563
Phase Preclinical
Structure Type MOL
InChI Key HMQDKFDLCCFFNU-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

418.4
MW (Da)
3.69
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26O8
MW 418.44
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.15

Activity Summary

IC50 10 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.66 4.3433 22000.0 3
B16-F10
CHEMBL612656
 IC50 4.66 4.66 22000.0 1
A549
CHEMBL392
 IC50 4.57 4.57 27000.0 1
LoVo
CHEMBL614721
 IC50 4.47 4.47 34000.0 1
MCF7
CHEMBL387
 IC50 4.41 4.41 39000.0 1
PC-3
CHEMBL390
 IC50 4.41 4.41 39000.0 1
T98G
CHEMBL614775
 IC50 4.25 4.25 56000.0 1
OE33
CHEMBL1075556
 IC50 4.2 4.2 63000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 22000.0 nM 4.66 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
B16-F10 IC50 = 22000.0 nM 4.66 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
A549 IC50 = 27000.0 nM 4.57 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 34000.0 nM 4.47 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 39000.0 nM 4.41 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 39000.0 nM 4.41 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 56000.0 nM 4.25 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 63000.0 nM 4.2 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
OE33 IC50 = 63000.0 nM 4.2 Anticancer activity against human OE33 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 68000.0 nM 4.17 Anticancer activity against human OE21 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 Cyclin-dependent kinase 7/ cyclin H 1
20466556 10.1016/j.bmc.2010.04.047 MCF7 1
20466556 10.1016/j.bmc.2010.04.047 PC-3 1
20466556 10.1016/j.bmc.2010.04.047 OE33 1
20466556 10.1016/j.bmc.2010.04.047 B16-F10 1
20466556 10.1016/j.bmc.2010.04.047 ADMET 1
20466556 10.1016/j.bmc.2010.04.047 NHDF 1
20466556 10.1016/j.bmc.2010.04.047 Aurora kinase A 1
20466556 10.1016/j.bmc.2010.04.047 Aurora kinase B 1
20466556 10.1016/j.bmc.2010.04.047 Aurora kinase C 1
20466556 10.1016/j.bmc.2010.04.047 A549 1
20466556 10.1016/j.bmc.2010.04.047 Tyrosine-protein kinase Fer 1
20466556 10.1016/j.bmc.2010.04.047 Serine/threonine-protein kinase PLK4 1
20466556 10.1016/j.bmc.2010.04.047 Serine/threonine-protein kinase WNK2 1
20466556 10.1016/j.bmc.2010.04.047 No relevant target 1
20466556 10.1016/j.bmc.2010.04.047 Wee1-like protein kinase 1
20466556 10.1016/j.bmc.2010.04.047 T98G 1
20466556 10.1016/j.bmc.2010.04.047 LoVo 1

Data from ChEMBL 36 via Core Engine