Compound Detail

CHEMBL2179881

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COc1ccc2oc(C(=O)N[C@@H]3C4CCN(CC4)[C@H]3Cc3cccnc3)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2179881
Phase	Preclinical
Structure Type	MOL
InChI Key	BYPKCJYWMOWYEI-SIKLNZKXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

3.27

ALogP

HBA

HBD

67.6

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 8.68

EC50 1 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	8.68	8.68	2.1	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	EC50	7.0	7.0	100.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	2.1	nM	8.68	Displacement of [3H]epibatidine form human alpha7 nAchR expressed in HEK293 cell...	23126648
Neuronal acetylcholine receptor subunit alpha-7	EC50	=	100.0	nM	7.0	Agonist activity at rat alpha7 nAchR expressed in GH4C1 cells by whole cell patc...	23126648
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	500.0	nM	6.3	Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes	23126648

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

Data from ChEMBL 36 via Core Engine