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

CHEMBL253688

SCHIZANDRIN
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
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253688
Name SCHIZANDRIN
Phase Preclinical
Structure Type MOL
InChI Key YEFOAORQXAOVJQ-RZFZLAGVSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.89
ALogP
7
HBA
1
HBD
75.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H32O7
MW 432.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.32

Activity Summary

IC50 17 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.3 4.92 5060.0 2
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5360.0 1
DU-145
CHEMBL613508
 IC50 5.27 5.075 5380.0 2
A549
CHEMBL392
 IC50 5.07 4.8067 8500.0 3
T47D
CHEMBL614361
 IC50 4.7 4.7 19800.0 1
SNU-638
CHEMBL614935
 IC50 4.68 4.68 21100.0 1
K562
CHEMBL385
 IC50 4.6 4.6 25000.0 1
MCF7
CHEMBL387
 IC50 4.49 4.49 32560.0 1
HCT-15
CHEMBL612263
 IC50 4.3 4.3 50200.0 1
MDA-MB-231
CHEMBL400
 IC50 4.21 4.21 61500.0 1
SK-HEP1
CHEMBL614912
 IC50 4.15 4.15 71300.0 1
HEK293
CHEMBL614818
 IC50 4.09 4.09 80470.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5060.0 nM 5.3 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 32631552
Unchecked IC50 = 5360.0 nM 5.27 Antiproliferative activity against human RKOP3 cells assessed as reduction in ce... 32631552
DU-145 IC50 = 5380.0 nM 5.27 Antiproliferative activity against human DU145 cells assessed as reduction in ce... 32631552
A549 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human A549 cells assessed as reduction in cel... 32631552
DU-145 IC50 = 13090.0 nM 4.88 Antiproliferative activity against human DU145 cells after 48 hrs by MTT assay 29501940
T47D IC50 = 19800.0 nM 4.7 Antiproliferative activity against human T47D cells after 72 hrs by SRB assay 18063366
SNU-638 IC50 = 21100.0 nM 4.68 Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay 18063366
A549 IC50 = 20700.0 nM 4.68 Antiproliferative activity against human A549 cells after 72 hrs by SRB assay 18063366
A549 IC50 = 21650.0 nM 4.67 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 29501940
K562 IC50 = 25000.0 nM 4.6 Antiproliferative activity against human K562 cells after 72 hrs by MTT assay 18063366
HeLa IC50 = 28560.0 nM 4.54 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 29501940
MCF7 IC50 = 32560.0 nM 4.49 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 29501940
HCT-15 IC50 = 50200.0 nM 4.3 Antiproliferative activity against human HCT15 cells after 72 hrs by SRB assay 18063366
MDA-MB-231 IC50 = 61500.0 nM 4.21 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by SRB as... 18063366
SK-HEP1 IC50 = 71300.0 nM 4.15 Antiproliferative activity against human SK-HEP1 cells after 72 hrs by SRB assay 18063366
HEK293 IC50 = 81740.0 nM 4.09 Antiproliferative activity against HEK293 cells after 48 hrs by MTT assay 29501940
HEK293 IC50 = 80470.0 nM 4.09 Cytotoxicity against human HEK293 cells assessed as reduction in cell viability ... 32631552

Literature References

PubMed DOI Target Context # Activities
17129588 10.1016/j.lfs.2006.11.002 Multidrug resistance-associated protein 1 6
21232955 10.1016/j.bmcl.2010.12.055 ADMET 2
23237974 10.1016/j.ejmech.2012.11.003 NON-PROTEIN TARGET 2
32631552 10.1016/j.bmcl.2020.127354 DU-145 2
32631552 10.1016/j.bmcl.2020.127354 HeLa 2
32631552 10.1016/j.bmcl.2020.127354 A549 2
16562834 10.1021/np0503707 HL-60 2
32631552 10.1016/j.bmcl.2020.127354 Unchecked 2
16562834 10.1021/np0503707 Vero 1
20236826 10.1016/j.bmc.2009.10.031 Prostaglandin G/H synthase 2 1
16562834 10.1021/np0503707 Prostaglandin G/H synthase 2 1
16562834 10.1021/np0503707 BT-549 1
16562834 10.1021/np0503707 KB 1
16562834 10.1021/np0503707 SK-MEL 1
16562834 10.1021/np0503707 LLC-PK1 1
17190445 10.1021/np060239e H9 1
18063366 10.1016/j.bmcl.2007.11.082 K562 1
18063366 10.1016/j.bmcl.2007.11.082 HCT-15 1
32631552 10.1016/j.bmcl.2020.127354 HEK293 1
18063366 10.1016/j.bmcl.2007.11.082 SNU-638 1

Data from ChEMBL 36 via Core Engine