Compound Detail

CHEMBL1256003

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N[C@H]1CN2CCC1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1256003
Phase	Preclinical
Structure Type	MOL
InChI Key	REUAXQZIRFXQML-ZETCQYMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

126.2

MW (Da)

0.04

ALogP

HBA

HBD

29.3

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 4.13

Ki 2 meas. best 5.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	5.2	5.2	6309.6	1
Acetylcholine-binding protein CHEMBL6084	Kd	4.13	4.13	74131.0	1
Unchecked CHEMBL612545	Kd	4.06	4.06	87096.4	1
Acetylcholine-binding protein CHEMBL6084	Ki	3.96	3.96	109647.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	6309.57	nM	5.2	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell...	20828128
Acetylcholine-binding protein	Kd	=	74131.02	nM	4.13	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov...	20828128
Unchecked	Kd	=	87096.36	nM	4.06	Binding affinity to Aplysia californica His6-AChBP expressed in Bac-to-Bac bacul...	20828128
Acetylcholine-binding protein	Ki	=	109647.82	nM	3.96	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B...	20828128

PubMed	DOI	Target Context	# Activities
20828128	10.1021/jm100834y	Acetylcholine-binding protein	2
20828128	10.1021/jm100834y	Unchecked	1
20828128	10.1021/jm100834y	Neuronal acetylcholine receptor subunit alpha-7	1

Data from ChEMBL 36 via Core Engine