Compound Detail

CHEMBL1258127

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O=C(Nc1ccccc1)N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1258127
Phase	Preclinical
Structure Type	MOL
InChI Key	XJMWSIAJCSHRJK-RBUKOAKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

2.91

ALogP

HBA

HBD

57.3

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 6.06

Ki 2 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	7.54	7.54	28.8	1
Acetylcholine-binding protein CHEMBL6084	Ki	6.25	6.25	562.3	1
Acetylcholine-binding protein CHEMBL6084	Kd	6.06	6.06	871.0	1
Unchecked CHEMBL612545	Kd	4.71	4.71	19498.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	28.84	nM	7.54	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell...	20828128
Acetylcholine-binding protein	Ki	=	562.34	nM	6.25	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B...	20828128
Acetylcholine-binding protein	Kd	=	870.96	nM	6.06	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov...	20828128
Unchecked	Kd	=	19498.45	nM	4.71	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