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Compound Detail

CHEMBL3617460

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CO[C@@H]1C[C@@H](C)C[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)C[C@@H](O)[C@]56O)[C@@]4(C=O)C[C@H]3O[C@@]12O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617460
Phase Preclinical
Structure Type MOL
InChI Key VINYQWOTSQWNDR-PRNACMLISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
2.29
ALogP
9
HBA
3
HBD
131.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H44O9
MW 560.68
Aromatic Rings 0
Heavy Atoms 40
NP-Likeness 3.44

Activity Summary

IC50 2 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.19 7.19 65.0 1
HeLa
CHEMBL399
 IC50 6.98 6.98 104.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 65.0 nM 7.19 Cytotoxicity against human A549 cells by MTT assay 26323871
HeLa IC50 = 104.0 nM 6.98 Cytotoxicity against human HeLa cells by MTT assay 26323871

Literature References

PubMed DOI Target Context # Activities
26323871 10.1016/j.bmcl.2015.08.044 Escherichia coli 1
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 Mycobacterium tuberculosis 1
26323871 10.1016/j.bmcl.2015.08.044 Candida albicans 1

Data from ChEMBL 36 via Core Engine