Compound Detail

CHEMBL2178160

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COc1cccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178160
Phase	Preclinical
Structure Type	MOL
InChI Key	GIUMMCXYLUQIND-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.4

MW (Da)

3.90

ALogP

HBA

HBD

43.4

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	9.05	9.05	0.9	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	7.89	7.89	13.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	7.82	7.82	15.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.9	nM	9.05	Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-...	23025891
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	13.0	nM	7.89	Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	15.0	nM	7.82	Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in human ...	23025891

PubMed	DOI	Target Context	# Activities
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor; alpha3/beta4	1
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor subunit alpha-7	1
23025891	10.1021/jm3011299	Neuronal acetylcholine receptor; alpha4/beta2	1

Data from ChEMBL 36 via Core Engine