Compound Detail

CHEMBL3752112

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Cc1ccc(CNC2=N[C@H](CO)[C@H](O)[C@H](O)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3752112
Phase	Preclinical
Structure Type	MOL
InChI Key	TULPLCQWQFNVQX-BZPMIXESSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

264.3

MW (Da)

-0.03

ALogP

HBA

HBD

85.1

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.22

IC50 2 meas. best 6.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL3482	Ki	9.22	9.22	0.6	1
Beta-galactosidase CHEMBL1293264	Ki	8.89	8.89	1.3	1
Beta-galactosidase CHEMBL3482	IC50	6.07	6.07	850.0	1
Unchecked CHEMBL612545	Ki	5.62	5.365	2400.0	2
Unchecked CHEMBL612545	IC50	4.48	4.48	33300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	0.6	nM	9.22	Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n...	28844803
Beta-galactosidase	Ki	=	1.3	nM	8.89	Competitive inhibition of Escherichia coli beta-galactosidase assessed as p-nitr...	26740154
Beta-galactosidase	IC50	=	850.0	nM	6.07	Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto...	28844803
Unchecked	Ki	=	2400.0	nM	5.62	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Unchecked	Ki	=	7700.0	nM	5.11	Inhibition of sweet almond beta-glucosidase assessed as enzyme mediated hydrolys...	27298003
Unchecked	IC50	=	33300.0	nM	4.48	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803

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
26740154	10.1016/j.bmc.2015.12.034	Beta-galactosidase	1

Data from ChEMBL 36 via Core Engine