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Compound Detail

CHEMBL253908

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

Basic Information

ChEMBL ID CHEMBL253908
Name SCHISANDRIN A
Phase Preclinical
Structure Type MOL
InChI Key JEJFTTRHGBKKEI-OKILXGFUSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.78
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.68
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 C24H32O6
MW 416.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.80

Activity Summary

IC50 3 meas. best 4.4
EC50 1 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dengue virus type 2
CHEMBL613966
 EC50 4.55 4.55 28100.0 1
T47D
CHEMBL614361
 IC50 4.4 4.4 40000.0 1
SK-HEP1
CHEMBL614912
 IC50 4.38 4.38 42000.0 1
SNU-638
CHEMBL614935
 IC50 4.28 4.28 53100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dengue virus type 2 EC50 = 28100.0 nM 4.55 Antiviral activity against DENV2 ICC265 infected in human Huh7 cells assessed as... 31128447
T47D IC50 = 40000.0 nM 4.4 Antiproliferative activity against human T47D cells after 72 hrs by SRB assay 18063366
SK-HEP1 IC50 = 42000.0 nM 4.38 Antiproliferative activity against human SK-HEP1 cells after 72 hrs by SRB assay 18063366
SNU-638 IC50 = 53100.0 nM 4.28 Antiproliferative activity against human SNU638 cells after 72 hrs by SRB assay 18063366

Literature References

PubMed DOI Target Context # Activities
25302569 10.1021/np500521v Unchecked 11
19640714 10.1016/j.bmcl.2009.07.078 Hepatitis B virus 8
17129588 10.1016/j.lfs.2006.11.002 Multidrug resistance-associated protein 1 6
25302569 10.1021/np500521v Molecular identity unknown 3
25302569 10.1021/np500521v NON-PROTEIN TARGET 2
16562834 10.1021/np0503707 HL-60 2
16562834 10.1021/np0503707 Vero 1
16562834 10.1021/np0503707 SK-OV-3 1
31128447 10.1016/j.ejmech.2019.05.010 dengue virus type 2 1
16562834 10.1021/np0503707 KB 1
16562834 10.1021/np0503707 SK-MEL 1
16562834 10.1021/np0503707 LLC-PK1 1
18063366 10.1016/j.bmcl.2007.11.082 MDA-MB-231 1
16562834 10.1021/np0503707 Prostaglandin G/H synthase 2 1
16562834 10.1021/np0503707 NON-PROTEIN TARGET 1
18063366 10.1016/j.bmcl.2007.11.082 A549 1
18063366 10.1016/j.bmcl.2007.11.082 K562 1
18063366 10.1016/j.bmcl.2007.11.082 HCT-15 1
18063366 10.1016/j.bmcl.2007.11.082 T47D 1
18063366 10.1016/j.bmcl.2007.11.082 SNU-638 1

Data from ChEMBL 36 via Core Engine