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Compound Detail

CHEMBL4203534

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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C(C)C(C)O)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203534
Phase Preclinical
Structure Type MOL
InChI Key ZKAYZJMOVNQJSQ-LQVLGYDOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

940.0
MW (Da)
0.33
ALogP
18
HBA
8
HBD
294.4
PSA (Ų)
0.08
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C48H61NO18
MW 940.01
Aromatic Rings 2
Heavy Atoms 67
NP-Likeness 2.12

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.14 6.14 720.0 1
Unchecked
CHEMBL612545
 IC50 4.08 4.08 82600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 720.0 nM 6.14 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 28240909
Unchecked IC50 = 82600.0 nM 4.08 Inhibition of Saccharomyces cerevisiae alpha-glucosidase using p-nitrophenyl-alp... 28240909

Literature References

PubMed DOI Target Context # Activities
28240909 10.1021/acs.jnatprod.7b00006 Unchecked 1
28240909 10.1021/acs.jnatprod.7b00006 HeLa 1

Data from ChEMBL 36 via Core Engine