Compound Detail

CHEMBL195368

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL195368
Phase	Preclinical
Structure Type	MOL
InChI Key	HOVAGTYPODGVJG-VEIUFWFVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

194.2

MW (Da)

-2.57

ALogP

HBA

HBD

99.4

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 14 meas. best 5.72

Kd 6 meas. best 5.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Type 1 fimbrin D-mannose specific adhesin CHEMBL4837	IC50	5.72	5.72	1900.0	1
Type 1 fimbrin D-mannose specific adhesin CHEMBL4837	Kd	5.66	5.66	2200.0	2
Lectin CHEMBL3797020	Kd	5.57	5.57	2700.0	1
Lectin CHEMBL3797020	IC50	5.16	5.16	7000.0	1
Fucose-binding lectin PA-IIL CHEMBL4523938	IC50	4.43	4.38	37000.0	2
PA-I galactophilic lectin CHEMBL3351196	Kd	4.15	4.15	71000.0	1
Unchecked CHEMBL612545	Kd	4.15	4.15	71000.0	1

Parameter	Value	Units	Species
T1/2	0.0125	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Type 1 fimbrin D-mannose specific adhesin	IC50	=	1900.0	nM	5.72	Antagonist activity at Escherichia coli recombinant C-terminal 6His-tagged FimH-...	21962988
Type 1 fimbrin D-mannose specific adhesin	Kd	=	2200.0	nM	5.66	Binding affinity to Escherichia coli FimH	-
Type 1 fimbrin D-mannose specific adhesin	Kd	=	2200.0	nM	5.66	Binding affinity to Escherichia coli FimH assessed as dissociation constant by S...	35777073
Lectin	Kd	=	2700.0	nM	5.57	Binding affinity to Burkholderia cenocepacia J2315 BC2L-A expressed in Escherich...	-
Lectin	IC50	=	7000.0	nM	5.16	Displacement of N-(fluorescein-5-yl)-N'-(alpha-D-mannopyranosyloxyethyl)-thiocar...	-
Fucose-binding lectin PA-IIL	IC50	=	37000.0	nM	4.43	Competitive inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen...	31553873
Fucose-binding lectin PA-IIL	IC50	=	46800.0	nM	4.33	Competitive binding affinity to recombinant Pseudomonas aeruginosa PA14 LecB exp...	36201248
Unchecked	Kd	=	71000.0	nM	4.15	Binding affinity to Pseudomonas aeruginosa PA-IIL assessed as dissociation const...	36256875
PA-I galactophilic lectin	Kd	=	71000.0	nM	4.15	Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation co...	26804741

PubMed	DOI	Target Context	# Activities
38643719	10.1016/j.bmc.2024.117732	Unchecked	3
21481594	10.1016/j.bmc.2011.03.047	Unchecked	3
25419855	10.1021/jm500038p	Pseudomonas aeruginosa	3
-	10.1039/C5MD00557D	Lectin	2
35777073	10.1021/acs.jmedchem.1c01039	Type 1 fimbrin D-mannose specific adhesin	2
36201248	10.1021/acs.jmedchem.2c01214	Fucose-binding lectin PA-IIL	2
32924479	10.1021/acs.jmedchem.0c00856	Unchecked	2
31553873	10.1021/acs.jmedchem.9b01120	Fucose-binding lectin PA-IIL	2
-	10.1039/C4MD00093E	Type 1 fimbrin D-mannose specific adhesin	2
21962988	10.1016/j.bmc.2011.08.057	Type 1 fimbrin D-mannose specific adhesin	2
21962988	10.1016/j.bmc.2011.08.057	No relevant target	2
21962988	10.1016/j.bmc.2011.08.057	ADMET	2
15878660	10.1016/j.bmcl.2005.04.024	Molecular identity unknown	1
27769035	10.1016/j.ejmech.2016.10.013	Unchecked	1
31449405	10.1021/acs.jmedchem.9b00481	Fucose-binding lectin PA-IIL	1
34524803	10.1021/acs.jmedchem.1c00818	C-type lectin domain family 4 member M	1
18990567	10.1016/j.bmcl.2008.09.095	Concanavalin-A	1
36256875	10.1021/acs.jmedchem.2c01373	Unchecked	1
35777073	10.1021/acs.jmedchem.1c01039	PA-I galactophilic lectin	1
17893158	10.1128/aac.00843-07	ADMET	1

Data from ChEMBL 36 via Core Engine