Compound Detail

CHEMBL3815031

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CCCCC(CC)CNC1=N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3815031
Phase	Preclinical
Structure Type	MOL
InChI Key	BHKDECHHVWZZOA-ZMBMDPTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

288.4

MW (Da)

-0.35

ALogP

HBA

HBD

105.3

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.67

Ki 3 meas. best 9.74

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL3482	Ki	9.74	9.74	0.2	1
Unchecked CHEMBL612545	Ki	8.11	6.435	7.8	2
Beta-galactosidase CHEMBL3482	IC50	7.67	7.67	21.6	1
Unchecked CHEMBL612545	IC50	7.44	6.52	36.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	0.18	nM	9.74	Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n...	28844803
Unchecked	Ki	=	7.8	nM	8.11	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Beta-galactosidase	IC50	=	21.6	nM	7.67	Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto...	28844803
Unchecked	IC50	=	36.0	nM	7.44	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of sweet almond beta-glucosidase assessed as enzymatic hydrolysis of ...	27298003
Unchecked	Ki	=	17200.0	nM	4.76	Inhibition of sweet almond beta-glucosidase assessed as enzyme mediated hydrolys...	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

Data from ChEMBL 36 via Core Engine