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Compound Detail

CHEMBL3617463

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C[C@H]1C[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@@]2(O)[C@@]2(C1)N=CCS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3617463
Phase Preclinical
Structure Type MOL
InChI Key DKCQJLVVHAEBNK-OZUVISPTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

601.8
MW (Da)
2.79
ALogP
10
HBA
3
HBD
134.9
PSA (Ų)
0.32
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H43NO8S
MW 601.76
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 3.34

Activity Summary

IC50 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.8 6.8 157.0 1
HeLa
CHEMBL399
 IC50 6.5 6.5 318.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 157.0 nM 6.8 Cytotoxicity against human A549 cells by MTT assay 26323871
HeLa IC50 = 318.0 nM 6.5 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