Compound Detail

CHEMBL5182514

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C[N+]1(C)CCCC(Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5182514
Phase	Preclinical
Structure Type	MOL
InChI Key	FREZKXBSCDYIDS-ASTDGNLGSA-M
Parent Compound	CHEMBL5221944
Active Moiety	CHEMBL5221944

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

4.47

ALogP

HBA

HBD

9.2

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 2 meas. best 6.11

IC50 1 meas. best 7.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha9/alpha10 CHEMBL2109238	IC50	7.76	7.76	17.3	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	6.11	6.11	783.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	5.95	5.95	1123.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha9/alpha10	IC50	=	17.3	nM	7.76	Antagonist activity at human alpha9alpha10 nAChR expressed in Xenopus laevis ooc...	35834819
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	783.0	nM	6.11	Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP...	35834819
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	1123.0	nM	5.95	Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH...	35834819

PubMed	DOI	Target Context	# Activities
35834819	10.1021/acs.jmedchem.2c00746	Neuronal acetylcholine receptor subunit alpha-7	3
35834819	10.1021/acs.jmedchem.2c00746	Neuronal acetylcholine receptor; alpha9/alpha10	3
35834819	10.1021/acs.jmedchem.2c00746	Neuronal acetylcholine receptor; alpha3/beta4	1

Data from ChEMBL 36 via Core Engine