Compound Detail

CHEMBL157265

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL157265
Phase	Preclinical
Structure Type	MOL
InChI Key	IFBHRQDFSNCLOZ-YBXAARCKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

301.2

MW (Da)

-1.23

ALogP

HBA

HBD

142.5

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.28

Kd 2 meas. best 4.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PA-I galactophilic lectin CHEMBL3351196	Kd	4.85	4.85	14100.0	1
Unchecked CHEMBL612545	Kd	4.85	4.85	14100.0	1
Unchecked CHEMBL612545	IC50	4.28	4.28	52700.0	1
PA-I galactophilic lectin CHEMBL3351196	IC50	4.21	4.21	61900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Kd	=	14100.0	nM	4.85	Binding affinity to Pseudomonas aeruginosa LecA	-
PA-I galactophilic lectin	Kd	=	14100.0	nM	4.85	Binding affinity to Pseudomonas aeruginosa LecA assessed as dissociation constan...	36549118
Unchecked	IC50	=	52700.0	nM	4.28	Inhibition of Pseudomonas aeruginosa ATCC 33347 LecA expressed in Escherichia co...	32924479
PA-I galactophilic lectin	IC50	=	61900.0	nM	4.21	Competitive binding affinity to recombinant Pseudomonas aeruginosa LecA expresse...	36201248

PubMed	DOI	Target Context	# Activities
3965714	10.1021/jm00379a012	Rattus norvegicus	10
17905738	10.1074/jbc.m706950200	Unchecked	2
-	10.1039/C3MD00346A	Unchecked	1
32924479	10.1021/acs.jmedchem.0c00856	Unchecked	1
36201248	10.1021/acs.jmedchem.2c01214	PA-I galactophilic lectin	1
36549118	10.1016/j.ejmech.2022.115025	PA-I galactophilic lectin	1

Data from ChEMBL 36 via Core Engine