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Compound Detail

CHEMBL4466926

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C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466926
Phase Preclinical
Structure Type MOL
InChI Key RWVWBFXKFAKAMB-SZCSDLMCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

739.9
MW (Da)
0.75
ALogP
15
HBA
8
HBD
230.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H57NO14
MW 739.86
Aromatic Rings 1
Heavy Atoms 52
NP-Likeness 1.57

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HK-2
CHEMBL4296428
 IC50 5.96 5.96 1100.0 1
ACHN
CHEMBL614519
 IC50 4.55 4.55 28000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HK-2 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HK2 cells assessed as reduction in cell viability mea... 31298537
ACHN IC50 = 28000.0 nM 4.55 Cytotoxicity against human ACHN cells assessed as reduction in cell viability me... 31298537

Literature References

PubMed DOI Target Context # Activities
31298537 10.1021/acs.jmedchem.9b00598 ACHN 2
31298537 10.1021/acs.jmedchem.9b00598 OS-RC-2 1
31298537 10.1021/acs.jmedchem.9b00598 HK-2 1
31298537 10.1021/acs.jmedchem.9b00598 786-0 1

Data from ChEMBL 36 via Core Engine