Compound Detail

CHEMBL3359679

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OC[C@H]1N/C(=N\C2CCCCC2)[C@H](O)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3359679
Phase	Preclinical
Structure Type	MOL
InChI Key	LIPYOJRMSNSLPB-VPOLOUISSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

258.3

MW (Da)

-1.24

ALogP

HBA

HBD

105.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.63

IC50 2 meas. best 8.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Beta-galactosidase CHEMBL3482	Ki	8.63	8.63	2.3	1
Beta-galactosidase CHEMBL3308986	IC50	8.32	8.32	4.8	1
Beta-galactosidase CHEMBL3308986	Ki	6.22	6.22	602.0	1
Unchecked CHEMBL612545	Ki	6.22	6.22	602.0	1
Unchecked CHEMBL612545	IC50	5.31	5.31	4870.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Beta-galactosidase	Ki	=	2.34	nM	8.63	Inhibition of bovine liver beta-galactosidase pre-incubated for 30 mins with 4-n...	28844803
Beta-galactosidase	IC50	=	4.8	nM	8.32	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	25295392
Beta-galactosidase	Ki	=	602.0	nM	6.22	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	25295392
Unchecked	Ki	=	602.0	nM	6.22	Inhibition of Aspergillus oryzae beta-galactosidase using 2-chloro-4-nitrophenyl...	28844803
Unchecked	IC50	=	4870.0	nM	5.31	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
25295392	10.1021/jm501111y	Beta-galactosidase	2
27298003	10.1016/j.bmc.2016.04.069	Unchecked	2

Data from ChEMBL 36 via Core Engine