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

CHEMBL1165205

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
O=C(OCc1cc(COC(=O)c2ccc(O)c(Cl)c2)cc(COC(=O)c2ccc(O)c(Cl)c2)c1)c1ccc(O)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1165205
Phase Preclinical
Structure Type MOL
InChI Key MKXWHCDJKDVLAD-UHFFFAOYSA-N
10
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

631.9
MW (Da)
6.83
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H21Cl3O9
MW 631.85
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.15

Activity Summary

IC50 12 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 5.16 5.16 7000.0 1
T98G
CHEMBL614775
 IC50 4.6 4.6 25000.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.55 4.5233 28000.0 3
MCF7
CHEMBL387
 IC50 4.48 4.48 33000.0 1
LoVo
CHEMBL614721
 IC50 4.48 4.48 33000.0 1
PC-3
CHEMBL390
 IC50 4.44 4.44 36000.0 1
NHDF
CHEMBL614200
 IC50 4.43 4.43 37000.0 1
OE33
CHEMBL1075556
 IC50 4.4 4.4 40000.0 1
ADMET
CHEMBL612558
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 7000.0 nM 5.16 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
T98G IC50 = 25000.0 nM 4.6 Anticancer activity against human T98G cells after 24 hrs by MTT assay 20466556
A549 IC50 = 26000.0 nM 4.58 Anticancer activity against human A549 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
NON-PROTEIN TARGET IC50 = 31000.0 nM 4.51 Anticancer activity against human Hs683 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 31000.0 nM 4.51 Anticancer activity against human U373 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 33000.0 nM 4.48 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 33000.0 nM 4.48 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 36000.0 nM 4.44 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556
NHDF IC50 = 37000.0 nM 4.43 Cytotoxicity against human NHDF cells by MTT assay 20466556
OE33 IC50 = 40000.0 nM 4.4 Anticancer activity against human OE33 cells after 24 hrs by MTT assay 20466556
ADMET IC50 = 65000.0 nM 4.19 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 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
20466556 10.1016/j.bmc.2010.04.047 A549 1

Data from ChEMBL 36 via Core Engine