Compound Detail

CHEMBL1257896

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O=C(N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1257896
Phase	Preclinical
Structure Type	MOL
InChI Key	AGUPFDFSGDERMK-RBUKOAKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

2.52

ALogP

HBA

HBD

45.2

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.21

Kd 2 meas. best 6.66

EC50 1 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	7.21	7.11	61.7	2
Acetylcholine-binding protein CHEMBL6084	Kd	6.66	6.66	218.8	1
Acetylcholine-binding protein CHEMBL6084	Ki	6.62	6.62	239.9	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	EC50	5.96	5.96	1100.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	5.7	5.7	2000.0	1
Unchecked CHEMBL612545	Kd	5.12	5.12	7585.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	61.66	nM	7.21	Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell...	20828128
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	97.0	nM	7.01	Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell...	23126648
Acetylcholine-binding protein	Kd	=	218.78	nM	6.66	Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov...	20828128
Acetylcholine-binding protein	Ki	=	239.88	nM	6.62	Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B...	20828128
Neuronal acetylcholine receptor subunit alpha-7	EC50	=	1100.0	nM	5.96	Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc...	23126648
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	2000.0	nM	5.7	Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes	23126648
Unchecked	Kd	=	7585.78	nM	5.12	Binding affinity to Aplysia californica His6-AChBP expressed in Bac-to-Bac bacul...	20828128

PubMed	DOI	Target Context	# Activities
23126648	10.1021/jm301048a	Neuronal acetylcholine receptor subunit alpha-7	3
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
23126648	10.1021/jm301048a	Neuronal acetylcholine receptor; alpha4/beta2	1

Data from ChEMBL 36 via Core Engine