Compound Detail

CHEMBL93101

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CCCN1CCC[C@@H](c2cccc(CO)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL93101
Phase	Preclinical
Structure Type	MOL
InChI Key	BOTMSPLRFWVABA-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

233.3

MW (Da)

2.77

ALogP

HBA

HBD

23.5

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	6.62	6.62	240.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.39	6.39	410.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.83	5.83	1461.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.62	5.62	2410.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	240.0	nM	6.62	In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp...	8064801
D(2) dopamine receptor	Ki	=	410.0	nM	6.39	Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga...	8064801
D(3) dopamine receptor	Ki	=	1461.0	nM	5.83	Tested for in vitro binding affinity against cloned mammalian dopamine D3 recept...	8064801
5-hydroxytryptamine receptor 1A	Ki	=	2410.0	nM	5.62	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	7
8064801	10.1021/jm00043a013	D(2) dopamine receptor	3
7636874	10.1021/jm00016a015	D(2) dopamine receptor	2
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