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Compound Detail

CHEMBL3617461

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C[C@@H]1C[C@@H](O)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)C[C@@H](O)[C@]54O)C[C@H]3O[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617461
Phase Preclinical
Structure Type MOL
InChI Key JUMQMMDXDKKOCM-IOOKVNLWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

532.7
MW (Da)
2.46
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H44O8
MW 532.67
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 3.25

Activity Summary

IC50 2 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.46 6.46 347.0 1
HeLa
CHEMBL399
 IC50 6.18 6.18 663.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 347.0 nM 6.46 Cytotoxicity against human A549 cells by MTT assay 26323871
HeLa IC50 = 663.0 nM 6.18 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