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Compound Detail

CHEMBL402435

WUWEIZISU B
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COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402435
Name WUWEIZISU B
Phase Preclinical
Structure Type MOL
InChI Key RTZKSTLPRTWFEV-OLZOCXBDSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.49
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H28O6
MW 400.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.24

Activity Summary

IC50 10 meas. best 7.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.14 7.14 73.0 1
HCT-15
CHEMBL612263
 IC50 4.85 4.45 14100.0 2
T47D
CHEMBL614361
 IC50 4.72 4.72 19200.0 1
A549
CHEMBL392
 IC50 4.68 4.37 21100.0 2
K562
CHEMBL385
 IC50 4.66 4.43 22000.0 2
SNU-638
CHEMBL614935
 IC50 4.64 4.64 23100.0 1
HL-60
CHEMBL383
 IC50 4.28 4.28 52400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 73.0 nM 7.14 Inhibition of human recombinant GSK3-beta 35390715
HCT-15 IC50 = 14100.0 nM 4.85 Antiproliferative activity against human HCT15 cells after 72 hrs by SRB assay 18063366
T47D IC50 = 19200.0 nM 4.72 Antiproliferative activity against human T47D cells after 72 hrs by SRB assay 18063366
A549 IC50 = 21100.0 nM 4.68 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 18063366
K562 IC50 = 22000.0 nM 4.66 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 18063366
SNU-638 IC50 = 23100.0 nM 4.64 Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay 18063366
HL-60 IC50 = 52400.0 nM 4.28 Cytotoxicity against human HL60 cells by XTT assay 16562834
K562 IC50 = 62600.0 nM 4.2 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 18063366
A549 IC50 = 87800.0 nM 4.06 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 18063366
HCT-15 IC50 = 88100.0 nM 4.05 Antiproliferative activity against human HCT15 cells after 72 hrs by SRB assay 18063366

Literature References

PubMed DOI Target Context # Activities
25302569 10.1021/np500521v Unchecked 11
25302569 10.1021/np500521v Molecular identity unknown 3
18063366 10.1016/j.bmcl.2007.11.082 SK-HEP1 2
25302569 10.1021/np500521v NON-PROTEIN TARGET 2
16562834 10.1021/np0503707 HL-60 2
18063366 10.1016/j.bmcl.2007.11.082 A549 2
18063366 10.1016/j.bmcl.2007.11.082 K562 2
18063366 10.1016/j.bmcl.2007.11.082 HCT-15 2
18063366 10.1016/j.bmcl.2007.11.082 T47D 2
18063366 10.1016/j.bmcl.2007.11.082 SNU-638 2
18063366 10.1016/j.bmcl.2007.11.082 MDA-MB-231 2
16562834 10.1021/np0503707 Vero 1
16562834 10.1021/np0503707 LLC-PK1 1
16562834 10.1021/np0503707 SK-MEL 1
16562834 10.1021/np0503707 KB 1
16562834 10.1021/np0503707 BT-549 1
16562834 10.1021/np0503707 SK-OV-3 1
16562834 10.1021/np0503707 NON-PROTEIN TARGET 1
16562834 10.1021/np0503707 Prostaglandin G/H synthase 2 1
35390715 10.1016/j.ejmech.2022.114301 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine