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Compound Detail

CHEMBL4539651

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CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)CC[C@H](C)[C@@H](C(C)C)O2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4539651
Phase Preclinical
Structure Type MOL
InChI Key HZCRBHGKBVMGBU-JRFVUCHVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

620.9
MW (Da)
6.38
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C36H60O8
MW 620.87
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 2.72

Activity Summary

IC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 4.87 4.87 13600.0 1
BGC-823
CHEMBL614526
 IC50 4.33 4.33 46940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 13600.0 nM 4.87 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 26933756
BGC-823 IC50 = 46940.0 nM 4.33 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 26933756

Literature References

PubMed DOI Target Context # Activities
26933756 10.1021/acs.jnatprod.5b00827 BGC-823 1
26933756 10.1021/acs.jnatprod.5b00827 Caco-2 1
26933756 10.1021/acs.jnatprod.5b00827 NCI-H460 1
26933756 10.1021/acs.jnatprod.5b00827 SMMC-7721 1
26933756 10.1021/acs.jnatprod.5b00827 Bacillus spizizenii 1
26933756 10.1021/acs.jnatprod.5b00827 Staphylococcus aureus 1
26933756 10.1021/acs.jnatprod.5b00827 Escherichia coli 1
26933756 10.1021/acs.jnatprod.5b00827 Candida albicans 1
26933756 10.1021/acs.jnatprod.5b00827 Candida parapsilosis 1
26933756 10.1021/acs.jnatprod.5b00827 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine