Compound Detail

CHEMBL3359678

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OC[C@H]1N/C(=N\C2CC2)[C@H](O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359678
Phase	Preclinical
Structure Type	MOL
InChI Key	SPASZKJKXKMWJL-VGRMVHKJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

216.2

MW (Da)

-2.41

ALogP

HBA

HBD

105.3

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.49

IC50 2 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL3482	Ki	9.49	9.49	0.3	1
Beta-galactosidase CHEMBL3308986	Ki	7.5	7.5	31.9	1
Unchecked CHEMBL612545	Ki	7.5	6.215	31.9	2
Unchecked CHEMBL612545	IC50	6.43	5.465	369.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	0.32	nM	9.49	Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n...	28844803
Beta-galactosidase	Ki	=	31.9	nM	7.5	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	25295392
Unchecked	Ki	=	31.9	nM	7.5	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Unchecked	IC50	=	369.0	nM	6.43	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Unchecked	Ki	=	11800.0	nM	4.93	Inhibition of sweet almond beta-glucosidase assessed as enzyme mediated hydrolys...	27298003
Unchecked	IC50	=	32000.0	nM	4.5	Inhibition of sweet almond beta-glucosidase assessed as enzymatic hydrolysis of ...	27298003

PubMed	DOI	Target Context	# Activities
28844803	10.1016/j.bmc.2017.07.020	Beta-galactosidase	4
28844803	10.1016/j.bmc.2017.07.020	Unchecked	4
27298003	10.1016/j.bmc.2016.04.069	Unchecked	2
25295392	10.1021/jm501111y	Beta-galactosidase	1

Data from ChEMBL 36 via Core Engine