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Compound Detail

CHEMBL4442608

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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)Cc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442608
Phase Preclinical
Structure Type MOL
InChI Key LHHUULSPHJPVPB-DFYXDAHLSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

916.1
MW (Da)
-3.90
ALogP
20
HBA
13
HBD
362.0
PSA (Ų)
0.04
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H61N7O13S
MW 916.06
Aromatic Rings 4
Heavy Atoms 64
NP-Likeness 0.33

Activity Summary

IC50 6 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.16 7.16 70.0 1
Ribosomal RNA A-site
CHEMBL614640
 IC50 7.05 6.844 90.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 70.0 nM 7.16 Displacement of F-NEO from human mitochondrial rRNA-A site C1410U mutant after 1... 30530174
Ribosomal RNA A-site IC50 = 90.0 nM 7.05 Displacement of F-NEO from human mitochondrial rRNA-A site after 10 to 20 mins b... 30530174
Ribosomal RNA A-site IC50 = 95.0 nM 7.02 Displacement of F-NEO from Escherichia coli rRNA-A site after 10 to 20 mins by f... 30530174
Ribosomal RNA A-site IC50 = 97.0 nM 7.01 Displacement of F-NEO from human cytosolic rRNA-A site after 10 to 20 mins by fl... 30530174
Ribosomal RNA A-site IC50 = 268.8 nM 6.57 Binding affinity to rRNA-A site in Escherichia coli S30 extract assessed as inhi... 30530174
Ribosomal RNA A-site IC50 = 268.8 nM 6.57 Binding affinity to rRNA-A site in human MDA-MB-231 cells assessed as inhibition... 30530174

Literature References

PubMed DOI Target Context # Activities
30530174 10.1016/j.ejmech.2018.11.022 Staphylococcus aureus 16
30530174 10.1016/j.ejmech.2018.11.022 Unchecked 10
30530174 10.1016/j.ejmech.2018.11.022 Ribosomal RNA A-site 8
30530174 10.1016/j.ejmech.2018.11.022 Escherichia coli 7
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 ADMET 2
30530174 10.1016/j.ejmech.2018.11.022 Listeria monocytogenes 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 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