Compound Detail

CHEMBL1255909

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O=C(Nc1ccccc1)N[C@H]1CN2CCC1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1255909
Phase	Preclinical
Structure Type	MOL
InChI Key	UKUMWXFJVPUQDS-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

245.3

MW (Da)

1.90

ALogP

HBA

HBD

44.4

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 4.73

Ki 2 meas. best 6.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	6.96	6.96	109.7	1
Acetylcholine-binding protein CHEMBL6084	Ki	5.26	5.26	5495.4	1
Acetylcholine-binding protein CHEMBL6084	Kd	4.73	4.73	18620.9	1
Unchecked CHEMBL612545	Kd	3.74	3.74	181970.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	109.65	nM	6.96	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell...	20828128
Acetylcholine-binding protein	Ki	=	5495.41	nM	5.26	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B...	20828128
Acetylcholine-binding protein	Kd	=	18620.87	nM	4.73	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov...	20828128
Unchecked	Kd	=	181970.09	nM	3.74	Binding affinity to Aplysia californica His6-AChBP expressed in Bac-to-Bac bacul...	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