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Compound Detail

CHEMBL4457923

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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]2CSCCNC(=O)CCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457923
Phase Preclinical
Structure Type MOL
InChI Key BTJAUHAXONXNJQ-MQSITBAASA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

930.1
MW (Da)
-3.51
ALogP
20
HBA
13
HBD
362.0
PSA (Ų)
0.04
QED
3
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H63N7O13S
MW 930.09
Aromatic Rings 4
Heavy Atoms 65
NP-Likeness 0.38

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 6.83 147.0 1
Ribosomal RNA A-site
CHEMBL614640
 IC50 6.72 6.6967 191.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 147.0 nM 6.83 Displacement of F-NEO from human mitochondrial rRNA-A site C1410U mutant after 1... 30530174
Ribosomal RNA A-site IC50 = 191.0 nM 6.72 Displacement of F-NEO from Escherichia coli rRNA-A site after 10 to 20 mins by f... 30530174
Ribosomal RNA A-site IC50 = 204.0 nM 6.69 Displacement of F-NEO from human cytosolic rRNA-A site after 10 to 20 mins by fl... 30530174
Ribosomal RNA A-site IC50 = 211.0 nM 6.68 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 10
30530174 10.1016/j.ejmech.2018.11.022 Unchecked 10
30530174 10.1016/j.ejmech.2018.11.022 Ribosomal RNA A-site 6
30530174 10.1016/j.ejmech.2018.11.022 Escherichia coli 4
30530174 10.1016/j.ejmech.2018.11.022 ADMET 2
30530174 10.1016/j.ejmech.2018.11.022 Listeria monocytogenes 1
30530174 10.1016/j.ejmech.2018.11.022 Bacillus anthracis 1
30530174 10.1016/j.ejmech.2018.11.022 Mycolicibacterium smegmatis 1
30530174 10.1016/j.ejmech.2018.11.022 Enterococcus faecium 1
30530174 10.1016/j.ejmech.2018.11.022 Enterococcus faecalis 1
30530174 10.1016/j.ejmech.2018.11.022 Streptococcus pyogenes 1
30530174 10.1016/j.ejmech.2018.11.022 Staphylococcus epidermidis 1
30530174 10.1016/j.ejmech.2018.11.022 Acinetobacter baumannii 1
30530174 10.1016/j.ejmech.2018.11.022 Pseudomonas aeruginosa 1
30530174 10.1016/j.ejmech.2018.11.022 Klebsiella oxytoca 1
30530174 10.1016/j.ejmech.2018.11.022 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine