Compound Detail

CHEMBL329443

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL329443
Phase	Preclinical
Structure Type	MOL
InChI Key	KXDIYSZQVVAYOA-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.5

MW (Da)

2.53

ALogP

HBA

HBD

40.6

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	7.04	6.84	91.0	2
D(3) dopamine receptor CHEMBL234	Ki	6.77	6.77	170.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.47	5.47	3390.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.09	5.09	8160.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	91.0	nM	7.04	Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells...	8064801
D(3) dopamine receptor	Ki	=	170.0	nM	6.77	Tested for in vitro binding affinity against cloned mammalian dopamine D3 recept...	8064801
D(2) dopamine receptor	Ki	=	227.0	nM	6.64	In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp...	8064801
D(2) dopamine receptor	Ki	=	3390.0	nM	5.47	Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga...	8064801
5-hydroxytryptamine receptor 1A	Ki	=	8160.0	nM	5.09	Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT ...	8064801

PubMed	DOI	Target Context	# Activities
8064801	10.1021/jm00043a013	D(2) dopamine receptor	3
8064801	10.1021/jm00043a013	Rattus norvegicus	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