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Compound Detail

CHEMBL437412

SCHISANDRIN C
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COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)C[C@H](C)[C@H](C)C3)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437412
Name SCHISANDRIN C
Phase Preclinical
Structure Type MOL
InChI Key HTBWBWWADZJXID-TXEJJXNPSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

384.4
MW (Da)
4.20
ALogP
6
HBA
0
HBD
55.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H24O6
MW 384.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.12

Activity Summary

IC50 3 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus
CHEMBL613758
 IC50 5.51 5.51 3100.0 1
HepG2
CHEMBL395
 IC50 5.42 5.42 3850.0 1
HL-60
CHEMBL383
 IC50 4.38 4.38 41200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus IC50 = 3100.0 nM 5.51 Antiviral activity against HIV 9834179
HepG2 IC50 = 3850.0 nM 5.42 Inhibition of PCSK9 mRNA expression in human HepG2 cells after 24 hrs by SYBR Gr... 30448414
HL-60 IC50 = 41200.0 nM 4.38 Cytotoxicity against human HL60 cells by XTT assay 16562834

Literature References

PubMed DOI Target Context # Activities
12350139 10.1021/np0105127 Unchecked 4
23237974 10.1016/j.ejmech.2012.11.003 NON-PROTEIN TARGET 2
16562834 10.1021/np0503707 HL-60 2
12350139 10.1021/np0105127 Raji 1
30448414 10.1016/j.ejmech.2018.11.011 HepG2 1
16562834 10.1021/np0503707 NON-PROTEIN TARGET 1
16562834 10.1021/np0503707 SK-OV-3 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
16562834 10.1021/np0503707 Vero 1
18063366 10.1016/j.bmcl.2007.11.082 MDA-MB-231 1
9834179 10.1021/np980136z Human immunodeficiency virus 1
14987069 10.1021/np030373o Human immunodeficiency virus 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