Compound Detail

CHEMBL430798

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CN1CCN(C2=Nc3ccccc3Oc3ccc(OS(=O)(=O)C(F)(F)F)cc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL430798
Phase	Preclinical
Structure Type	MOL
InChI Key	DQNCRNVCBHYBQP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.4

MW (Da)

3.35

ALogP

HBA

HBD

71.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 10 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	7.57	7.57	27.0	1
D(3) dopamine receptor CHEMBL234	IC50	7.54	7.54	29.0	1
D(2) dopamine receptor CHEMBL339	IC50	7.4	7.4	40.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	7.32	7.32	48.0	1
D(2) dopamine receptor CHEMBL217	IC50	7.28	7.28	52.0	1
D(1A) dopamine receptor CHEMBL265	IC50	7.18	7.18	66.0	1
5-hydroxytryptamine receptor 2C CHEMBL324	IC50	7.0	7.0	100.0	1
Histamine H1 receptor CHEMBL4701	IC50	6.92	6.92	120.0	1
D(4) dopamine receptor CHEMBL219	IC50	6.82	6.82	150.0	1
Muscarinic acetylcholine receptor M1 CHEMBL216	IC50	6.31	6.31	490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	IC50	=	27.0	nM	7.57	Binding affinity towards alpha-1 adrenergic receptor from rat brain membranes us...	10377229
D(3) dopamine receptor	IC50	=	29.0	nM	7.54	Binding affinity towards human Dopamine receptor D3	10377229
D(2) dopamine receptor	IC50	=	40.0	nM	7.4	Binding affinity towards Dopamine receptor D2 of rat corpus striatum using [3H]s...	10377229
5-hydroxytryptamine receptor 2A	IC50	=	48.0	nM	7.32	Binding affinity towards 5-hydroxytryptamine 2A receptor from rat frontal cortex...	10377229
D(2) dopamine receptor	IC50	=	52.0	nM	7.28	Binding affinity towards human Dopamine receptor D2	10377229
D(1A) dopamine receptor	IC50	=	66.0	nM	7.18	Binding affinity towards D1 CNS receptor of rat corpus striatum using [3H]SCH-23...	10377229
5-hydroxytryptamine receptor 2C	IC50	=	100.0	nM	7.0	Binding affinity towards 5-HT2C receptor from rat using [3H]mesulergine as radio...	10377229
Histamine H1 receptor	IC50	=	120.0	nM	6.92	Binding affinity towards histamine H1 receptor from rat brain membranes using [3...	10377229
D(4) dopamine receptor	IC50	=	150.0	nM	6.82	Binding affinity towards human D4.2 receptor	10377229
Muscarinic acetylcholine receptor M1	IC50	=	490.0	nM	6.31	Inhibition of binding of 1.0 nM [3H]pirenzepine to cloned human Muscarinic acety...	10377229

PubMed	DOI	Target Context	# Activities
10377229	10.1021/jm991005d	Mus musculus	3
10377229	10.1021/jm991005d	D(2) dopamine receptor	2
10377229	10.1021/jm991005d	Rattus norvegicus	2
10377229	10.1021/jm991005d	No relevant target	1
10377229	10.1021/jm991005d	D(1A) dopamine receptor	1
10377229	10.1021/jm991005d	D(3) dopamine receptor	1
10377229	10.1021/jm991005d	D(4) dopamine receptor	1
10377229	10.1021/jm991005d	5-hydroxytryptamine receptor 2A	1
10377229	10.1021/jm991005d	5-hydroxytryptamine receptor 2C	1
10377229	10.1021/jm991005d	Histamine H1 receptor	1
10377229	10.1021/jm991005d	Adrenergic receptor alpha-1	1
10377229	10.1021/jm991005d	Muscarinic acetylcholine receptor M1	1
10377229	10.1021/jm991005d	ADMET	1
10377229	10.1021/jm991005d	Unchecked	1

Data from ChEMBL 36 via Core Engine