Compound Detail

CHEMBL93234

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL93234
Phase	Preclinical
Structure Type	MOL
InChI Key	MMNXTTQJJITNJJ-OAHLLOKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

217.4

MW (Da)

3.58

ALogP

HBA

HBD

3.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dopamine receptor CHEMBL2096905	Ki	6.37	6.37	430.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.24	6.24	573.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.03	6.03	930.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dopamine receptor	Ki	=	430.0	nM	6.37	Tested for in vitro binding affinity against cloned mammalian dopamine autorecep...	8064801
D(3) dopamine receptor	Ki	=	573.0	nM	6.24	Tested for in vitro binding affinity against cloned mammalian dopamine autorecep...	8064801
D(2) dopamine receptor	Ki	=	930.0	nM	6.03	Tested for affinity against striatal dopamine autoreceptor (DA) D2 receptors usi...	8064801
5-hydroxytryptamine receptor 1A	Ki	=	1200.0	nM	5.92	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	2
8064801	10.1021/jm00043a013	Dopamine receptor	1
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