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Compound Detail

CHEMBL1165453

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

Basic Information

ChEMBL ID CHEMBL1165453
Phase Preclinical
Structure Type MOL
InChI Key OHSOVUFHTPAMJI-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
1.42
ALogP
10
HBA
3
HBD
135.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27NO9
MW 449.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.19

Activity Summary

IC50 6 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16-F10
CHEMBL612656
 IC50 4.44 4.44 36000.0 1
LoVo
CHEMBL614721
 IC50 4.11 4.11 78000.0 1
MCF7
CHEMBL387
 IC50 4.1 4.1 80000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.09 4.055 81000.0 2
PC-3
CHEMBL390
 IC50 4.06 4.06 87000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16-F10 IC50 = 36000.0 nM 4.44 Anticancer activity against mouse B16F10 cells after 24 hrs by MTT assay 20466556
LoVo IC50 = 78000.0 nM 4.11 Anticancer activity against human LoVo cells after 24 hrs by MTT assay 20466556
MCF7 IC50 = 80000.0 nM 4.1 Anticancer activity against human MCF7 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 81000.0 nM 4.09 Anticancer activity against human OE21 cells after 24 hrs by MTT assay 20466556
PC-3 IC50 = 87000.0 nM 4.06 Anticancer activity against human PC3 cells after 24 hrs by MTT assay 20466556
NON-PROTEIN TARGET IC50 = 95000.0 nM 4.02 Anticancer activity against human Hs683 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