Compound Detail

CHEMBL93646

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N#Cc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL93646
Phase	Preclinical
Structure Type	MOL
InChI Key	BARYHSADJVEXIX-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.4

MW (Da)

3.98

ALogP

HBA

HBD

27.0

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	7.66	7.66	22.0	1
D(3) dopamine receptor CHEMBL234	Ki	7.23	7.23	59.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.98	6.98	105.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.92	6.92	120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	22.0	nM	7.66	In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp...	8064801
D(3) dopamine receptor	Ki	=	59.0	nM	7.23	Tested for in vitro binding affinity against cloned mammalian dopamine D3 recept...	8064801
D(2) dopamine receptor	Ki	=	105.0	nM	6.98	Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga...	8064801
5-hydroxytryptamine receptor 1A	Ki	=	120.0	nM	6.92	Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT ...	8064801

PubMed	DOI	Target Context	# Activities
8064801	10.1021/jm00043a013	Rattus norvegicus	4
8064801	10.1021/jm00043a013	D(2) dopamine receptor	3
8064801	10.1021/jm00043a013	D(3) dopamine receptor	1
8064801	10.1021/jm00043a013	5-hydroxytryptamine receptor 1A	1
7636874	10.1021/jm00016a015	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine