Compound Detail

CHEMBL293435

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CN1CC[C@H]1COc1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL293435
Phase	Preclinical
Structure Type	MOL
InChI Key	WPIIPCGOWUPPLZ-VIFPVBQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

178.2

MW (Da)

1.16

ALogP

HBA

HBD

25.4

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.43

Ki 2 meas. best 9.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor CHEMBL2094110	Ki	9.35	9.35	0.5	2
K177 cell line CHEMBL614687	EC50	5.43	5.43	3700.0	1
IMR-32 CHEMBL614585	EC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor	Ki	=	0.45	nM	9.35	Binding affinity towards nicotinic acetylcholine receptor using [3H]nicotine as ...	12113825
Neuronal acetylcholine receptor	Ki	=	0.45	nM	9.35	Binding affinity against Nicotinic Acetylcholine Receptor was determined by meas...	8632405
K177 cell line	EC50	=	3700.0	nM	5.43	Ability to stimulate Rb+ efflux from human K177 cell preparations containing hum...	8632405
IMR-32	EC50	=	30000.0	nM	4.52	Ability to stimulate Rb+ efflux from human IMR-32 cell preparations containing h...	8632405

PubMed	DOI	Target Context	# Activities
8632405	10.1021/jm9506884	K177 cell line	2
8632405	10.1021/jm9506884	IMR-32	2
12113825	10.1016/s0960-894x(02)00298-6	Neuronal acetylcholine receptor	1
8632405	10.1021/jm9506884	Neuronal acetylcholine receptor	1

Data from ChEMBL 36 via Core Engine