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Compound Detail

CHEMBL3617466

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C[C@]12C[C@@H](O)[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C[C@@H](O)[C@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617466
Phase Preclinical
Structure Type MOL
InChI Key PPMVAFKDEJNUOY-WGIKCKTPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
1.55
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H34O6
MW 406.52
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 3.33

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.77 5.77 1693.0 1
HeLa
CHEMBL399
 IC50 5.61 5.61 2472.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1693.0 nM 5.77 Cytotoxicity against human A549 cells by MTT assay 26323871
HeLa IC50 = 2472.0 nM 5.61 Cytotoxicity against human HeLa cells by MTT assay 26323871

Literature References

PubMed DOI Target Context # Activities
26323871 10.1016/j.bmcl.2015.08.044 Bacillus subtilis 1
26323871 10.1016/j.bmcl.2015.08.044 Staphylococcus aureus 1
26323871 10.1016/j.bmcl.2015.08.044 HeLa 1
26323871 10.1016/j.bmcl.2015.08.044 A549 1
26323871 10.1016/j.bmcl.2015.08.044 Escherichia coli 1
26323871 10.1016/j.bmcl.2015.08.044 Mycobacterium tuberculosis 1
26323871 10.1016/j.bmcl.2015.08.044 Candida albicans 1

Data from ChEMBL 36 via Core Engine