Compound Detail

CHEMBL1256002

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1256002
Phase	Preclinical
Structure Type	MOL
InChI Key	ZUCBDKDJRQVFNO-QWHCGFSZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

217.3

MW (Da)

1.05

ALogP

HBA

HBD

42.1

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 6.26

Ki 2 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholine-binding protein CHEMBL6084	Ki	6.33	6.33	467.7	1
Acetylcholine-binding protein CHEMBL6084	Kd	6.26	6.26	549.5	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	5.64	5.64	2290.9	1
Unchecked CHEMBL612545	Kd	5.13	5.13	7413.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholine-binding protein	Ki	=	467.74	nM	6.33	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B...	20828128
Acetylcholine-binding protein	Kd	=	549.54	nM	6.26	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov...	20828128
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	2290.87	nM	5.64	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell...	20828128
Unchecked	Kd	=	7413.1	nM	5.13	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