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

CHEMBL3234472

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
CC(=O)OCC1=C(C)C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](OC(C)=O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3234472
Phase Preclinical
Structure Type MOL
InChI Key KKWMXUXYPBDQQX-QHYCPOAMSA-N
10
Targets
17
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

554.7
MW (Da)
4.49
ALogP
8
HBA
0
HBD
108.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42O8
MW 554.68
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.41

Activity Summary

IC50 17 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 IC50 7.26 7.26 55.0 1
Unchecked
CHEMBL612545
 IC50 6.95 6.79 112.0 2
MM1.S
CHEMBL4296471
 IC50 6.85 6.85 142.0 1
HEK-293T
CHEMBL3706568
 IC50 6.75 6.75 180.0 1
RPMI-8226
CHEMBL614882
 IC50 6.73 6.18 186.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 6.56 220.0 2
MCF7
CHEMBL387
 IC50 6.52 6.31 300.0 2
Vero
CHEMBL391
 IC50 6.3 6.11 500.0 2
HeLa
CHEMBL399
 IC50 6.16 6.005 700.0 2
A549
CHEMBL392
 IC50 6.0 5.925 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor NF-kappa-B complex IC50 = 55.0 nM 7.26 Inhibition of TNF-alpha stimulated NF-KappaB in human HEK293 cells transfected w... 34445874
Unchecked IC50 = 112.0 nM 6.95 Antiproliferative activity against human MM1.R cells assessed as reduction in ce... 34445874
MM1.S IC50 = 142.0 nM 6.85 Antiproliferative activity against human MM1.S cells assessed as reduction in ce... 34445874
HEK-293T IC50 = 180.0 nM 6.75 Cytotoxicity against human 293T cells assessed as reduction in cell viability af... 29537263
RPMI-8226 IC50 = 186.0 nM 6.73 Antiproliferative activity against human RPMI 8226 cells assessed as reduction i... 34445874
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against human NCI-H929 cells after 3 days by Alamar blue assay 24625088
Unchecked IC50 = 232.0 nM 6.63 Cytotoxicity against human CHP100 cells assessed as reduction in cell viability ... 29537263
MCF7 IC50 = 300.0 nM 6.52 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Cytotoxicity against human CHP100 cells assessed as inhibition of cell survival ... 24625088
Vero IC50 = 500.0 nM 6.3 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 700.0 nM 6.16 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
MCF7 IC50 = 800.0 nM 6.1 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 1000.0 nM 6.0 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
Vero IC50 = 1200.0 nM 5.92 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 28923386
HeLa IC50 = 1400.0 nM 5.85 Cytotoxicity against human HeLa cells assessed as reduction in cell viability us... 28923386
A549 IC50 = 1400.0 nM 5.85 Cytotoxicity against human A549 cells assessed as reduction in cell viability us... 28923386
RPMI-8226 IC50 = 2330.0 nM 5.63 Antiproliferative activity against human RPMI-8226 cells cultured as 3D-spheroid... 34445874

Literature References

PubMed DOI Target Context # Activities
28923386 10.1016/j.ejmech.2017.09.004 HeLa 25
29537263 10.1021/acs.jnatprod.7b00918 HEK-293T 5
24625088 10.1021/jm401279n NON-PROTEIN TARGET 3
28923386 10.1016/j.ejmech.2017.09.004 A549 3
28923386 10.1016/j.ejmech.2017.09.004 MCF7 3
24625088 10.1021/jm401279n Heat shock 70 kDa protein 6 2
28923386 10.1016/j.ejmech.2017.09.004 Vero 2
34445874 10.1021/acs.jnatprod.1c00446 RPMI-8226 2
29537263 10.1021/acs.jnatprod.7b00918 Unchecked 1
34445874 10.1021/acs.jnatprod.1c00446 Unchecked 1
34445874 10.1021/acs.jnatprod.1c00446 MM1.S 1
34445874 10.1021/acs.jnatprod.1c00446 Nuclear factor NF-kappa-B complex 1

Data from ChEMBL 36 via Core Engine