Compound Detail

CHEMBL4286766

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CO[C@H]1[C@H](O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](NCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)N[C@H](C(=O)O)C(C)C)[C@@H]2CCNC(=N)N2)[C@@H](O)C(C)C)C(=O)O)O[C@H](CN)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4286766
Phase	Preclinical
Structure Type	MOL
InChI Key	GOFOFDWFFIGTML-IZAYEQDHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

946.0

MW (Da)

-6.69

ALogP

HBA

HBD

432.6

PSA (Å²)

0.05

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C38H63N11O17
MW	945.98
Aromatic Rings	1
Heavy Atoms	66
NP-Likeness	0.78

Activity Summary

IC50 2 meas. best 10.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL1770035	IC50	10.8	10.8	0.0	1
Phospho-N-acetylmuramoyl-pentapeptide-transferase CHEMBL4295560	IC50	9.46	9.46	0.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phospho-N-acetylmuramoyl-pentapeptide-transferase	IC50	=	0.0157	nM	10.8	Inhibition of Staphylococcus aureus MraY expressed in Escherichia coli membrane ...	29553733
Phospho-N-acetylmuramoyl-pentapeptide-transferase	IC50	=	0.35	nM	9.46	Inhibition of Aquifex aeolicus MraY expressed in Escherichia coli C41(DE3) using...	29553733

Literature References

PubMed	DOI	Target Context	# Activities
29553733	10.1021/acs.jnatprod.7b01054	Phospho-N-acetylmuramoyl-pentapeptide-transferase	2
29553733	10.1021/acs.jnatprod.7b01054	Escherichia coli	2
29553733	10.1021/acs.jnatprod.7b01054	Staphylococcus aureus	1

Data from ChEMBL 36 via Core Engine