Compound Detail

CHEMBL94811

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N#Cc1cccc([C@@H]2CCCN(CCCc3ccccc3)C2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL94811
Phase	Preclinical
Structure Type	MOL
InChI Key	JSFVESKREDQPEC-OAQYLSRUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

4.37

ALogP

HBA

HBD

27.0

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	7.54	7.38	29.0	2
D(3) dopamine receptor CHEMBL234	Ki	7.44	7.44	36.0	1
D(2) dopamine receptor CHEMBL339	Ki	7.1	7.1	80.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	29.0	nM	7.54	In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp...	8064801
D(3) dopamine receptor	Ki	=	36.0	nM	7.44	Tested for in vitro binding affinity against cloned mammalian dopamine D3 recept...	8064801
D(2) dopamine receptor	Ki	=	60.0	nM	7.22	Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells...	8064801
D(2) dopamine receptor	Ki	=	80.0	nM	7.1	Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga...	8064801
5-hydroxytryptamine receptor 1A	Ki	=	180.0	nM	6.75	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	2
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