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Compound Detail

CHEMBL452903

4'-O-ACETYLMANANTHOSIDE B
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COc1cc2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452903
Name 4'-O-ACETYLMANANTHOSIDE B
Phase Preclinical
Structure Type MOL
InChI Key ZLISWFCCPJPGDP-HKXJKNJGSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

758.7
MW (Da)
0.71
ALogP
18
HBA
4
HBD
233.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H38O18
MW 758.68
Aromatic Rings 3
Heavy Atoms 54
NP-Likeness 1.55

Activity Summary

IC50 4 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.58 6.12 260.0 2
KB
CHEMBL398
 IC50 6.3 6.3 500.0 1
HCT-116
CHEMBL394
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 260.0 nM 6.58 Cytotoxicity against doxorubicin-sensitive human MCF7 cells 15921419
KB IC50 = 500.0 nM 6.3 Cytotoxicity against human KB cells 15921419
HCT-116 IC50 = 1200.0 nM 5.92 Cytotoxicity against human HCT116 cells 15921419
MCF7 IC50 = 2200.0 nM 5.66 Cytotoxicity against doxorubicin-resistant human MCF7 cells 15921419

Literature References

PubMed DOI Target Context # Activities
15921419 10.1021/np050028u MCF7 2
15921419 10.1021/np050028u KB 1
15921419 10.1021/np050028u HCT-116 1

Data from ChEMBL 36 via Core Engine