Compound Detail

CHEMBL4441639

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NC[C@H]1O[C@@H](O[C@@H](Cc2cn(CCCCCCCCCCc3ccccc3)nn2)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4441639
Phase	Preclinical
Structure Type	MOL
InChI Key	BXIHCWOUEXYVFX-JOUCFGCLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

672.8

MW (Da)

0.14

ALogP

HBA

HBD

220.2

PSA (Å²)

0.10

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL3559642	IC50	5.1	5.1	8000.0	1
Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL4295560	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospho-N-acetylmuramoyl-pentapeptide-transferase	IC50	=	8000.0	nM	5.1	Inhibition of MraY in Escherichia coli	27607900
Phospho-N-acetylmuramoyl-pentapeptide-transferase	IC50	=	20000.0	nM	4.7	Inhibition of MraY in Aquifex aeolicus	30933853

PubMed	DOI	Target Context	# Activities
30933853	10.1016/j.ejmech.2019.01.071	Staphylococcus aureus	2
30933853	10.1016/j.ejmech.2019.01.071	Phospho-N-acetylmuramoyl-pentapeptide-transferase	1
30933853	10.1016/j.ejmech.2019.01.071	Escherichia coli	1
30933853	10.1016/j.ejmech.2019.01.071	Citrobacter freundii	1
30933853	10.1016/j.ejmech.2019.01.071	Pseudomonas aeruginosa	1
30933853	10.1016/j.ejmech.2019.01.071	Enterococcus faecium	1
27607900	10.1021/acs.jmedchem.6b00325	Candida albicans	1
27607900	10.1021/acs.jmedchem.6b00325	Phospho-N-acetylmuramoyl-pentapeptide-transferase	1

Data from ChEMBL 36 via Core Engine