Compound Detail

CHEMBL2177514

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Fc1ccc(Oc2cncc(C3=CC4CNCC(C3)C4)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2177514
Phase	Preclinical
Structure Type	MOL
InChI Key	OHTDTNHLFFCQRH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

4.03

ALogP

HBA

HBD

34.1

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	9.22	9.22	0.6	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	8.14	8.14	7.2	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	7.51	7.51	31.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	0.6	nM	9.22	Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-...	23025891
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	7.2	nM	8.14	Displacement of [3H]epibatidine from human alpha7 nAChR expressed in human HEK/R...	23025891
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	31.0	nM	7.51	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