Compound Detail

CHEMBL1258125

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O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1258125
Phase	Preclinical
Structure Type	MOL
InChI Key	PCBNATMSIHZKCV-DOTOQJQBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

2.58

ALogP

HBA

HBD

45.2

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 6.62

Ki 2 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	7.36	7.36	43.6	1
Acetylcholine-binding protein CHEMBL6084	Ki	6.83	6.83	147.9	1
Acetylcholine-binding protein CHEMBL6084	Kd	6.62	6.62	239.9	1
Unchecked CHEMBL612545	Kd	4.79	4.79	16218.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	43.65	nM	7.36	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell...	20828128
Acetylcholine-binding protein	Ki	=	147.91	nM	6.83	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B...	20828128
Acetylcholine-binding protein	Kd	=	239.88	nM	6.62	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov...	20828128
Unchecked	Kd	=	16218.1	nM	4.79	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