Compound Detail

CHEMBL5184266

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CC[N+](C)(CC)[C@@H]1C[C@H]1Oc1ccc(/C=C/c2ccccc2)cc1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5184266
Phase	Preclinical
Structure Type	MOL
InChI Key	XDAOTPVLMHRNED-OKULQAPRSA-M
Parent Compound	CHEMBL5221844
Active Moiety	CHEMBL5221844

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.5

MW (Da)

4.86

ALogP

HBA

HBD

9.2

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	Ki	7.92	7.92	12.0	1
Neuronal acetylcholine receptor; alpha3/beta4 CHEMBL1907594	Ki	6.26	6.26	546.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	Ki	5.41	5.41	3900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	12.0	nM	7.92	Displacement of [3H]-epibatidine from human alpha4beta2 nAChR expressed in HEK29...	35834819
Neuronal acetylcholine receptor; alpha3/beta4	Ki	=	546.0	nM	6.26	Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP...	35834819
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	3900.0	nM	5.41	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	1
35834819	10.1021/acs.jmedchem.2c00746	Neuronal acetylcholine receptor; alpha3/beta4	1
35834819	10.1021/acs.jmedchem.2c00746	Neuronal acetylcholine receptor; alpha4/beta2	1

Data from ChEMBL 36 via Core Engine