Compound Detail

CHEMBL93594

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CCCN1CCC[C@@H](c2cccc(OS(C)(=O)=O)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL93594
Phase	Preclinical
Structure Type	MOL
InChI Key	AHSLTJCTFBJCMT-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.4

MW (Da)

2.61

ALogP

HBA

HBD

46.6

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	6.72	6.72	192.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.01	6.01	978.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.86	5.86	1380.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.38	5.38	4170.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	192.0	nM	6.72	In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp...	8064801
D(3) dopamine receptor	Ki	=	978.0	nM	6.01	Tested for in vitro binding affinity against cloned mammalian dopamine D3 recept...	8064801
5-hydroxytryptamine receptor 1A	Ki	=	1380.0	nM	5.86	Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT ...	8064801
D(2) dopamine receptor	Ki	=	4170.0	nM	5.38	Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga...	8064801

PubMed	DOI	Target Context	# Activities
8064801	10.1021/jm00043a013	Rattus norvegicus	9
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

Data from ChEMBL 36 via Core Engine