Compound Detail

CHEMBL1258126

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1258126
Phase	Preclinical
Structure Type	MOL
InChI Key	PMTJTOSHJSYWNV-RBUKOAKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

337.4

MW (Da)

3.34

ALogP

HBA

HBD

54.5

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 7.0

Ki 2 meas. best 7.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	7.73	7.73	18.6	1
Acetylcholine-binding protein CHEMBL6084	Ki	7.21	7.21	61.7	1
Acetylcholine-binding protein CHEMBL6084	Kd	7.0	7.0	100.0	1
Unchecked CHEMBL612545	Kd	5.61	5.61	2454.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	18.62	nM	7.73	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell...	20828128
Acetylcholine-binding protein	Ki	=	61.66	nM	7.21	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B...	20828128
Acetylcholine-binding protein	Kd	=	100.0	nM	7.0	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov...	20828128
Unchecked	Kd	=	2454.71	nM	5.61	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