Compound Detail

CHEMBL93570

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CCc1sccc1N1CCC[C@@H](c2cccc(C#N)c2)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL93570
Phase	Preclinical
Structure Type	MOL
InChI Key	FLHNFXPLCFJIDJ-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.4

MW (Da)

4.57

ALogP

HBA

HBD

27.0

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL217	Ki	7.96	7.415	11.0	2
D(3) dopamine receptor CHEMBL234	Ki	7.25	7.25	56.0	1
D(2) dopamine receptor CHEMBL339	Ki	6.99	6.99	102.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.5	6.5	320.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	11.0	nM	7.96	In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, exp...	8064801
D(3) dopamine receptor	Ki	=	56.0	nM	7.25	Tested for in vitro binding affinity against cloned mammalian dopamine D3 recept...	8064801
D(2) dopamine receptor	Ki	=	102.0	nM	6.99	Affinity against striatal dopamine D2 receptors using [3H]spiperone as radioliga...	8064801
D(2) dopamine receptor	Ki	=	134.0	nM	6.87	Affinity against recombinant dopamine receptor (DA) D2 expressed in CHO-K1 cells...	8064801
5-hydroxytryptamine receptor 1A	Ki	=	320.0	nM	6.5	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	4
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