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Compound Detail

CHEMBL445770

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NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CNC(=O)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445770
Phase Preclinical
Structure Type MOL
InChI Key MPDCRIGBLVQWMW-DFYXDAHLSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

884.0
MW (Da)
-3.85
ALogP
19
HBA
13
HBD
362.0
PSA (Ų)
0.05
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H61N7O13
MW 884.00
Aromatic Rings 4
Heavy Atoms 63
NP-Likeness 0.51

Activity Summary

IC50 4 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.83 6.83 149.0 1
Ribosomal RNA A-site
CHEMBL614640
 IC50 6.77 6.6 170.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 149.0 nM 6.83 Displacement of F-NEO from human mitochondrial rRNA-A site C1410U mutant after 1... 30530174
Ribosomal RNA A-site IC50 = 170.0 nM 6.77 Displacement of F-NEO from Escherichia coli rRNA-A site after 10 to 20 mins by f... 30530174
Ribosomal RNA A-site IC50 = 200.0 nM 6.7 Displacement of F-NEO from human cytosolic rRNA-A site after 10 to 20 mins by fl... 30530174
Ribosomal RNA A-site IC50 = 465.0 nM 6.33 Displacement of F-NEO from human mitochondrial rRNA-A site after 10 to 20 mins b... 30530174

Literature References

PubMed DOI Target Context # Activities
30530174 10.1016/j.ejmech.2018.11.022 Staphylococcus aureus 12
30530174 10.1016/j.ejmech.2018.11.022 Unchecked 10
30530174 10.1016/j.ejmech.2018.11.022 Escherichia coli 7
30530174 10.1016/j.ejmech.2018.11.022 Ribosomal RNA A-site 6
18778047 10.1021/jm800345u Staphylococcus epidermidis 2
18778047 10.1021/jm800345u Staphylococcus aureus 2
18778047 10.1021/jm800345u Escherichia coli 2
30530174 10.1016/j.ejmech.2018.11.022 Bacillus anthracis 2
30530174 10.1016/j.ejmech.2018.11.022 Mycolicibacterium smegmatis 2
30530174 10.1016/j.ejmech.2018.11.022 Streptococcus pyogenes 2
30530174 10.1016/j.ejmech.2018.11.022 Staphylococcus epidermidis 2
30530174 10.1016/j.ejmech.2018.11.022 Klebsiella pneumoniae 1
30530174 10.1016/j.ejmech.2018.11.022 Klebsiella oxytoca 1
30530174 10.1016/j.ejmech.2018.11.022 Pseudomonas aeruginosa 1
30530174 10.1016/j.ejmech.2018.11.022 Acinetobacter baumannii 1
30530174 10.1016/j.ejmech.2018.11.022 Enterococcus faecalis 1
30530174 10.1016/j.ejmech.2018.11.022 Enterococcus faecium 1
30530174 10.1016/j.ejmech.2018.11.022 Listeria monocytogenes 1
18778047 10.1021/jm800345u Candida albicans 1
18778047 10.1021/jm800345u Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine