Compound Detail

CHEMBL4536151

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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)CCCc2ccc3ccc4cccc5ccc2c3c45)[C@H](N)[C@@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4536151
Phase	Preclinical
Structure Type	MOL
InChI Key	POZMGHYWKYHTHB-UDUHFZQDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

944.1

MW (Da)

-3.12

ALogP

HBA

HBD

362.0

PSA (Å²)

0.04

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H65N7O13S
MW	944.12
Aromatic Rings	4
Heavy Atoms	66
NP-Likeness	0.39

Activity Summary

IC50 6 meas. best 6.9

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	6.9	6.9	126.0	1
Ribosomal RNA A-site CHEMBL614640	IC50	6.83	6.486	148.0	5

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	126.0	nM	6.9	Displacement of F-NEO from human mitochondrial rRNA-A site C1410U mutant after 1...	30530174
Ribosomal RNA A-site	IC50	=	148.0	nM	6.83	Displacement of F-NEO from Escherichia coli rRNA-A site after 10 to 20 mins by f...	30530174
Ribosomal RNA A-site	IC50	=	168.0	nM	6.78	Displacement of F-NEO from human mitochondrial rRNA-A site after 10 to 20 mins b...	30530174
Ribosomal RNA A-site	IC50	=	175.0	nM	6.76	Displacement of F-NEO from human cytosolic rRNA-A site after 10 to 20 mins by fl...	30530174
Ribosomal RNA A-site	IC50	=	927.0	nM	6.03	Binding affinity to rRNA-A site in Escherichia coli S30 extract assessed as inhi...	30530174
Ribosomal RNA A-site	IC50	=	927.0	nM	6.03	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	12
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	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