Compound Detail

CHEMBL3800313

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C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3800313
Phase	Preclinical
Structure Type	MOL
InChI Key	VUWMDLRKEQUSPZ-CQOGJGKDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

178.2

MW (Da)

-2.15

ALogP

HBA

HBD

90.2

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.89

Kd 2 meas. best 4.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lectin CHEMBL3797020	IC50	4.89	4.89	13000.0	1
PA-I galactophilic lectin CHEMBL3351196	Kd	4.8	4.8	16000.0	1
Fucose-binding lectin PA-IIL CHEMBL4523938	Kd	4.8	4.8	16000.0	1
Fucose-binding lectin PA-IIL CHEMBL4523938	IC50	4.64	4.64	23000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lectin	IC50	=	13000.0	nM	4.89	Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocar...	-
Fucose-binding lectin PA-IIL	Kd	=	16000.0	nM	4.8	Binding affinity to Pseudomonas aeruginosa LecB assessed as dissociation constan...	35777073
PA-I galactophilic lectin	Kd	=	16000.0	nM	4.8	Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co...	26804741
Fucose-binding lectin PA-IIL	IC50	=	23000.0	nM	4.64	Inhibition of Pseudomonas aeruginosa LecB incubated for 8 to 22 hrs by fluoresce...	35777073

PubMed	DOI	Target Context	# Activities
35777073	10.1021/acs.jmedchem.1c01039	Fucose-binding lectin PA-IIL	2
-	10.1039/C5MD00557D	Lectin	1
26804741	10.1021/acs.jmedchem.5b01698	PA-I galactophilic lectin	1

Data from ChEMBL 36 via Core Engine