Compound Detail

CHEMBL1911831

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CN(C)c1cccc2c(S(=O)(=O)NCCCCCCNC(=O)CCCCCN3C[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1911831
Phase	Preclinical
Structure Type	MOL
InChI Key	FFECDIPLJGSHMF-MOXFVITDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

608.8

MW (Da)

1.18

ALogP

HBA

HBD

162.7

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 6.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL4603	Ki	6.57	6.57	270.0	1
Unchecked CHEMBL612545	Ki	6.35	6.35	450.0	2
Beta-galactosidase CHEMBL2522	Ki	6.16	6.16	700.0	1
Alpha-galactosidase CHEMBL5217	Ki	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	270.0	nM	6.57	Inhibition of Escherichia coli beta-galactosidase assessed as inhibition of nitr...	21974950
Unchecked	Ki	=	450.0	nM	6.35	Inhibition of Agrobacterium sp. beta-galactosidase assessed as inhibition of nit...	21974950
Unchecked	Ki	=	450.0	nM	6.35	Inhibition of Agrobacterium sp. beta-glucosidase assessed as inhibition of nitro...	21974950
Beta-galactosidase	Ki	=	700.0	nM	6.16	Inhibition of human lysosomal beta-galactosidase assessed as inhibition of hydro...	21974950
Alpha-galactosidase	Ki	=	3400.0	nM	5.47	Inhibition of green coffee bean alpha-galactosidase assessed as inhibition of ni...	21974950

PubMed	DOI	Target Context	# Activities
21974950	10.1016/j.bmcl.2011.09.012	Beta-galactosidase	6
21974950	10.1016/j.bmcl.2011.09.012	Unchecked	3
21974950	10.1016/j.bmcl.2011.09.012	ADMET	2
21974950	10.1016/j.bmcl.2011.09.012	Alpha-galactosidase	1

Data from ChEMBL 36 via Core Engine