Compound Detail

CHEMBL3359683

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N=C1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359683
Phase	Preclinical
Structure Type	MOL
InChI Key	KIFBXZRNIGNERW-MGCNEYSASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

176.2

MW (Da)

-2.99

ALogP

HBA

HBD

116.8

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.82

IC50 1 meas. best 6.08

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL3308986	Ki	6.82	6.82	150.0	1
Unchecked CHEMBL612545	Ki	6.82	6.82	150.0	1
Unchecked CHEMBL612545	IC50	6.08	6.08	830.0	1
Beta-galactosidase CHEMBL3482	Ki	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	150.0	nM	6.82	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	25295392
Unchecked	Ki	=	150.0	nM	6.82	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Unchecked	IC50	=	830.0	nM	6.08	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Beta-galactosidase	Ki	=	2000.0	nM	5.7	Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n...	28844803

PubMed	DOI	Target Context	# Activities
28844803	10.1016/j.bmc.2017.07.020	Beta-galactosidase	5
28844803	10.1016/j.bmc.2017.07.020	Unchecked	5
27298003	10.1016/j.bmc.2016.04.069	Unchecked	2
25295392	10.1021/jm501111y	Beta-galactosidase	1

Data from ChEMBL 36 via Core Engine