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Compound Detail

CHEMBL4207675

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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(=O)C3=C(C)CC[C@@]3(C(C)(C)OC(=O)c3ccccc3)[C@@H](O)[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4207675
Phase Preclinical
Structure Type MOL
InChI Key VOJMCGJRVWEJIC-JDSHQSKLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

658.7
MW (Da)
0.78
ALogP
13
HBA
4
HBD
195.3
PSA (Ų)
0.25
QED
2
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 C34H42O13
MW 658.70
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 2.38

Activity Summary

IC50 2 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.31 5.31 4900.0 1
Unchecked
CHEMBL612545
 IC50 4.08 4.08 83600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4900.0 nM 5.31 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 28240909
Unchecked IC50 = 83600.0 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