Compound Detail

CHEMBL4069909

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4069909
Phase	Preclinical
Structure Type	MOL
InChI Key	UQDXIILZCYJPNV-GXWFBMCDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

495.6

MW (Da)

0.41

ALogP

HBA

HBD

142.4

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.92	8.46	1.2	2
Beta-galactosidase CHEMBL3482	Ki	8.28	8.28	5.3	1
Lysosomal acid glucosylceramidase CHEMBL2179	Ki	7.72	7.72	19.0	1
Beta-galactosidase CHEMBL2522	Ki	6.54	6.54	290.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	1.2	nM	8.92	Competitive inhibition of Agrobacterium sp. beta-glucosidase using 4-nitrophenyl...	28600215
Beta-galactosidase	Ki	=	5.3	nM	8.28	Competitive inhibition of Bovine liver beta-galactosidase using 4-nitrophenyl be...	28600215
Unchecked	Ki	=	10.0	nM	8.0	Competitive inhibition of Escherichia coli lacZ beta-galactosidase using 4-nitro...	28600215
Lysosomal acid glucosylceramidase	Ki	=	19.0	nM	7.72	Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) u...	28600215
Beta-galactosidase	Ki	=	290.0	nM	6.54	Competitive inhibition of human fibroblast lysosomal beta-galactosidase using 4-...	28600215

PubMed	DOI	Target Context	# Activities
28600215	10.1016/j.bmcl.2017.05.086	Beta-galactosidase	5
28600215	10.1016/j.bmcl.2017.05.086	Unchecked	4
28600215	10.1016/j.bmcl.2017.05.086	Lysosomal acid glucosylceramidase	1

Data from ChEMBL 36 via Core Engine