Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1164287

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc(C(=O)OCc2ccccc2COC(=O)c2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1164287
Phase Preclinical
Structure Type MOL
InChI Key CYTQDYWRDYAMTP-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

438.4
MW (Da)
3.83
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22O8
MW 438.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.02

Activity Summary

IC50 10 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.62 4.62 24000.0 1
PC-3
CHEMBL390
 IC50 4.38 4.38 42000.0 1
MCF7
CHEMBL387
 IC50 4.36 4.36 44000.0 1
LoVo
CHEMBL614721
 IC50 4.34 4.34 46000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.33 4.2567 47000.0 3
A549
CHEMBL392
 IC50 4.32 4.32 48000.0 1
T98G
CHEMBL614775
 IC50 4.19 4.19 64000.0 1
OE33
CHEMBL1075556
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 24000.0 nM 4.62 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 42000.0 nM 4.38 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 44000.0 nM 4.36 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 46000.0 nM 4.34 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 47000.0 nM 4.33 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
A549 IC50 = 48000.0 nM 4.32 Anticancer activity against human A549 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 56000.0 nM 4.25 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 64000.0 nM 4.19 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 65000.0 nM 4.19 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
OE33 IC50 = 66000.0 nM 4.18 Anticancer activity against human OE33 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