Compound Detail

CHEMBL363581

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CN(C)C[C@@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363581
Phase	Preclinical
Structure Type	MOL
InChI Key	BSOLCASXROXPRZ-SHZHJNINSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

329.4

MW (Da)

4.47

ALogP

HBA

HBD

12.5

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.19

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	9.19	9.19	0.7	1
Histamine H1 receptor CHEMBL231	Ki	8.92	8.92	1.2	1
Norepinephrine transporter CHEMBL304	Ki	8.57	8.57	2.7	1
D(3) dopamine receptor CHEMBL234	Ki	8.07	8.07	8.6	1
D(2) dopamine receptor CHEMBL217	Ki	7.92	7.92	12.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.89	7.89	13.0	1
D(1A) dopamine receptor CHEMBL2056	Ki	7.72	7.72	19.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.5	7.5	32.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.47	7.47	34.0	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	7.14	7.14	72.0	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	7.11	7.11	78.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	0.65	nM	9.19	Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor	15771415
Histamine H1 receptor	Ki	=	1.2	nM	8.92	Inhibition of [3H]pyrilamine binding to human Histamine H1 receptor	15771415
Norepinephrine transporter	Ki	=	2.7	nM	8.57	Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter	15771415
D(3) dopamine receptor	Ki	=	8.6	nM	8.07	Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3	15771415
D(2) dopamine receptor	Ki	=	12.0	nM	7.92	Inhibition of [3H]-spiperone binding to human Dopamine receptor D2	15771415
5-hydroxytryptamine receptor 2A	Ki	=	13.0	nM	7.89	Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor	15771415
D(1A) dopamine receptor	Ki	=	19.0	nM	7.72	Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1	15771415
Adrenergic receptor alpha-1	Ki	=	32.0	nM	7.5	Inhibition of [3H]prazosin binding to rat Alpha-1 adrenergic receptor	15771415
5-hydroxytryptamine receptor 7	Ki	=	34.0	nM	7.47	Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor	15771415
Alpha-2A adrenergic receptor	Ki	=	72.0	nM	7.14	Inhibition of [3H]rauwolscine binding to Alpha-2A adrenergic receptor	15771415
Alpha-2C adrenergic receptor	Ki	=	78.0	nM	7.11	Inhibition of [3H]rauwolscine binding to Alpha-2C 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