Compound Detail

CHEMBL195706

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CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(F)cc3[C@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL195706
Phase	Preclinical
Structure Type	MOL
InChI Key	LGHLMADLDHUIJY-SHZHJNINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

4.11

ALogP

HBA

HBD

21.7

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	8.12	8.12	7.6	1
Norepinephrine transporter CHEMBL304	Ki	7.7	7.7	20.0	1
Histamine H1 receptor CHEMBL231	Ki	7.48	7.48	33.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.24	7.24	57.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.72	6.72	191.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.66	6.66	219.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	6.6	6.6	251.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.53	6.53	293.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.47	6.47	338.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	7.6	nM	8.12	Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor	15771415
Norepinephrine transporter	Ki	=	20.0	nM	7.7	Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter	15771415
Histamine H1 receptor	Ki	=	33.0	nM	7.48	Inhibition of [3H]pyrilamine binding to human Histamine H1 receptor	15771415
5-hydroxytryptamine receptor 7	Ki	=	57.0	nM	7.24	Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor	15771415
D(2) dopamine receptor	Ki	=	191.0	nM	6.72	Inhibition of [3H]-spiperone binding to human Dopamine receptor D2	15771415
Alpha-2C adrenergic receptor	Ki	=	219.0	nM	6.66	Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor	15771415
Alpha-2A adrenergic receptor	Ki	=	251.0	nM	6.6	Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor	15771415
D(3) dopamine receptor	Ki	=	293.0	nM	6.53	Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3	15771415
Adrenergic receptor alpha-1	Ki	=	338.0	nM	6.47	Inhibition of [3H]prazosin binding to rat Alpha-1 adrenergic receptor	15771415

PubMed	DOI	Target Context	# Activities
15771415	10.1021/jm049632c	D(1A) dopamine receptor	1
15771415	10.1021/jm049632c	Alpha-2A adrenergic receptor	1
15771415	10.1021/jm049632c	Alpha-2C adrenergic receptor	1
15771415	10.1021/jm049632c	D(2) dopamine receptor	1
15771415	10.1021/jm049632c	D(3) dopamine receptor	1
15771415	10.1021/jm049632c	5-hydroxytryptamine receptor 2A	1
15771415	10.1021/jm049632c	5-hydroxytryptamine receptor 7	1
15771415	10.1021/jm049632c	5-hydroxytryptamine receptor 2C	1
15771415	10.1021/jm049632c	Norepinephrine transporter	1
15771415	10.1021/jm049632c	Histamine H1 receptor	1
15771415	10.1021/jm049632c	Adrenergic receptor alpha-1	1

Data from ChEMBL 36 via Core Engine