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Compound Detail

CHEMBL4449338

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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)C[C@@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449338
Phase Preclinical
Structure Type MOL
InChI Key QALDSNALLKBQDG-WKYBDUKLSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

733.9
MW (Da)
4.94
ALogP
11
HBA
3
HBD
173.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C40H63NO11
MW 733.94
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness 2.69

Activity Summary

IC50 4 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 5.87 5.87 1360.0 1
Caco-2
CHEMBL614058
 IC50 5.55 5.55 2810.0 1
BGC-823
CHEMBL614526
 IC50 5.45 5.45 3580.0 1
NCI-H460
CHEMBL396
 IC50 5.3 5.3 5020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 1360.0 nM 5.87 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 26933756
Caco-2 IC50 = 2810.0 nM 5.55 Cytotoxicity against human Caco2 cells assessed as reduction in cell viability b... 26933756
BGC-823 IC50 = 3580.0 nM 5.45 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 26933756
NCI-H460 IC50 = 5020.0 nM 5.3 Cytotoxicity against human NCI-H460 cells assessed as reduction in cell viabilit... 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