Compound Detail

CHEMBL3612360

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CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3612360
Phase	Preclinical
Structure Type	MOL
InChI Key	GTIPANYRNCQASG-ARHHNASGSA-N
Parent Compound	CHEMBL3614076
Active Moiety	CHEMBL3614076

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

480.7

MW (Da)

5.55

ALogP

HBA

HBD

48.6

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.48

IC50 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(3) dopamine receptor CHEMBL234	Ki	8.48	8.48	3.3	1
D(2) dopamine receptor CHEMBL339	Ki	7.85	7.85	14.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907589	IC50	7.0	7.0	100.0	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	Ki	5.97	5.97	1060.0	1
Neuronal acetylcholine receptor subunit alpha-6/beta-3 CHEMBL3883329	Ki	5.92	5.92	1200.0	1
Unchecked CHEMBL612545	IC50	4.98	4.98	10400.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL4980	Ki	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(3) dopamine receptor	Ki	=	3.3	nM	8.48	Displacement of [3H]raclopride from dopamine D3 receptor (unknown origin) expres...	26164842
D(2) dopamine receptor	Ki	=	14.0	nM	7.85	Displacement of [3H]raclopride from dopamine D2 receptor in Sprague-Dawley rat s...	26164842
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	100.0	nM	7.0	Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assesse...	26164842
Neuronal acetylcholine receptor; alpha4/beta2	Ki	=	1060.0	nM	5.97	Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Spra...	26164842
Neuronal acetylcholine receptor subunit alpha-6/beta-3	Ki	=	1200.0	nM	5.92	Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Spra...	26164842
Unchecked	IC50	=	10400.0	nM	4.98	Antagonist activity at nAChR in Sprague-Dawley rat striatal slices assessed as i...	26164842
Neuronal acetylcholine receptor subunit alpha-7	Ki	=	43000.0	nM	4.37	Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat...	26164842

PubMed	DOI	Target Context	# Activities
26164842	10.1016/j.ejmech.2015.06.039	Neuronal acetylcholine receptor; alpha4/beta2	6
26164842	10.1016/j.ejmech.2015.06.039	D(2) dopamine receptor	2
26164842	10.1016/j.ejmech.2015.06.039	Neuronal acetylcholine receptor subunit alpha-6/beta-3	2
26164842	10.1016/j.ejmech.2015.06.039	Neuronal acetylcholine receptor subunit alpha-7	1
26164842	10.1016/j.ejmech.2015.06.039	D(3) dopamine receptor	1
26164842	10.1016/j.ejmech.2015.06.039	Unchecked	1
26164842	10.1016/j.ejmech.2015.06.039	Mitogen-activated protein kinase; ERK1/ERK2	1

Data from ChEMBL 36 via Core Engine