Compound Detail

CHEMBL461161

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COC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NS(=O)(=O)c1cccc2c(N(C)C)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL461161
Phase	Preclinical
Structure Type	MOL
InChI Key	KPLRGTZARRCCQA-ZJLRUGLKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

539.6

MW (Da)

-0.34

ALogP

HBA

HBD

159.9

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL2522	Ki	6.16	6.16	700.0	1
Unchecked CHEMBL612545	Ki	5.51	5.51	3100.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	700.0	nM	6.16	Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydro...	21974950
Unchecked	Ki	=	3100.0	nM	5.51	Inhibition of Agrobacterium sp. beta galactosidase	18996021
Unchecked	Ki	=	3100.0	nM	5.51	Inhibition of Agrobacterium sp. beta-galactosidase assessed as inhibition of nit...	21974950
Unchecked	Ki	=	3100.0	nM	5.51	Inhibition of Agrobacterium sp. beta-glucosidase assessed as inhibition of nitro...	21974950

PubMed	DOI	Target Context	# Activities
21974950	10.1016/j.bmcl.2011.09.012	Unchecked	3
21974950	10.1016/j.bmcl.2011.09.012	Beta-galactosidase	2
18996021	10.1016/j.bmc.2008.10.054	Unchecked	1
21974950	10.1016/j.bmcl.2011.09.012	Alpha-galactosidase	1

Data from ChEMBL 36 via Core Engine