Compound Detail

CHEMBL363475

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O[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363475
Phase	Preclinical
Structure Type	MOL
InChI Key	SXQQUIDMNYCBEU-GRYCIOLGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

222.3

MW (Da)

-0.53

ALogP

HBA

HBD

64.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.22

Ki 3 meas. best 5.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-mannosidase CHEMBL4193	Ki	5.13	5.13	7400.0	1
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase CHEMBL2308	Ki	4.46	4.46	35020.0	1
Alpha-mannosidase CHEMBL4193	IC50	4.22	4.22	60000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-mannosidase	Ki	=	7400.0	nM	5.13	Binding affinity towards alpha-Mannosidase isolated from Jack bean	15974577
Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase	Ki	=	35020.0	nM	4.46	Inhibition of human ER alpha mannosidase 1	23151473
Alpha-mannosidase	IC50	=	60000.0	nM	4.22	Concentration of compound inhibiting alpha-Mannosidase isolated from Jack bean	15974577

PubMed	DOI	Target Context	# Activities
23151473	10.1016/j.bmc.2012.10.011	Unchecked	4
15974577	10.1021/jm0409019	Alpha-mannosidase	2
23151473	10.1016/j.bmc.2012.10.011	Alpha-mannosidase 2	1
23151473	10.1016/j.bmc.2012.10.011	Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase	1

Data from ChEMBL 36 via Core Engine