Compound Detail

CHEMBL3771185

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CN(C)c1cccc2c(S(=O)(=O)NCCCC[C@H]3NC[C@@H](O)[C@@H](O)[C@H]3CO)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3771185
Phase	Preclinical
Structure Type	MOL
InChI Key	LUNDTHLWFREZBS-IKLNAOFOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.6

MW (Da)

0.66

ALogP

HBA

HBD

122.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.54

IC50 1 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL1293264	Ki	8.54	8.54	2.9	1
Beta-galactosidase CHEMBL3482	Ki	7.9	7.9	12.7	1
Unchecked CHEMBL612545	Ki	7.7	7.7	20.0	2
Beta-galactosidase CHEMBL2522	IC50	6.68	6.68	210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	2.9	nM	8.54	Inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitrophenyl-beta-...	26838810
Beta-galactosidase	Ki	=	12.7	nM	7.9	Inhibition of bovine liver beta-galactosidase using 4-nitrophenyl-beta-D-galacto...	26838810
Unchecked	Ki	=	20.0	nM	7.7	Inhibition of Agrobacterium sp. beta-galactosidase using 4-nitrophenyl-beta-D-ga...	26838810
Unchecked	Ki	=	20.0	nM	7.7	Inhibition of Agrobacterium sp. beta-glucosidase preincubated up to 5 mins follo...	26838810
Beta-galactosidase	IC50	=	210.0	nM	6.68	Inhibition of human lysosomal beta-galactosidase using 4-MU beta-gal as substrat...	26838810

PubMed	DOI	Target Context	# Activities
26838810	10.1016/j.bmcl.2016.01.059	Beta-galactosidase	7
26838810	10.1016/j.bmcl.2016.01.059	Unchecked	3
26838810	10.1016/j.bmcl.2016.01.059	Alpha-galactosidase A	1

Data from ChEMBL 36 via Core Engine