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Compound Detail

CHEMBL4460454

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

Basic Information

ChEMBL ID CHEMBL4460454
Phase Preclinical
Structure Type MOL
InChI Key WUDBXVQNMOTFEE-ZXXPJKRZSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

720.9
MW (Da)
4.88
ALogP
11
HBA
4
HBD
178.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C39H60O12
MW 720.90
Aromatic Rings 0
Heavy Atoms 51
NP-Likeness 2.70

Activity Summary

IC50 4 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SMMC-7721
CHEMBL613831
 IC50 6.27 6.27 540.0 1
BGC-823
CHEMBL614526
 IC50 5.74 5.74 1830.0 1
Caco-2
CHEMBL614058
 IC50 5.72 5.72 1890.0 1
NCI-H460
CHEMBL396
 IC50 5.46 5.46 3430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SMMC-7721 IC50 = 540.0 nM 6.27 Cytotoxicity against human SMMC7721 cells assessed as reduction in cell viabilit... 26933756
BGC-823 IC50 = 1830.0 nM 5.74 Cytotoxicity against human BGC823 cells assessed as reduction in cell viability ... 26933756
Caco-2 IC50 = 1890.0 nM 5.72 Cytotoxicity against human Caco2 cells assessed as reduction in cell viability b... 26933756
NCI-H460 IC50 = 3430.0 nM 5.46 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 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