Compound Detail

CHEMBL61539

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Fc1ccc(C2CCN(CCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL61539
Phase	Preclinical
Structure Type	MOL
InChI Key	NGVLXUDHOKGWPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

444.6

MW (Da)

7.11

ALogP

HBA

HBD

8.2

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.57

Ki 1 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma 2 receptor CHEMBL613288	IC50	9.57	9.57	0.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.8	7.8	16.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	IC50	7.8	7.8	16.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	6.66	6.66	220.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	IC50	6.57	6.57	270.0	1
D(2) dopamine receptor CHEMBL339	IC50	5.38	5.38	4200.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	IC50	4.66	4.66	22000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma 2 receptor	IC50	=	0.27	nM	9.57	Binding affinity towards sigma receptor binding site 2 using [3H]DTG of whole ra...	7783131
Sigma non-opioid intracellular receptor 1	IC50	=	16.0	nM	7.8	Binding affinity towards sigma receptor binding site 1 using [3H](+)-pentazocine	7783131
Sigma non-opioid intracellular receptor 1	Ki	=	16.0	nM	7.8	Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H...	16033255
Adrenergic receptor alpha-1	IC50	=	220.0	nM	6.66	Binding affinity towards Alpha-1 adrenergic receptor binding site using [3H]praz...	7783131
5-hydroxytryptamine receptor 2A	IC50	=	270.0	nM	6.57	Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]...	7783131
D(2) dopamine receptor	IC50	=	4200.0	nM	5.38	Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperido...	7783131
5-hydroxytryptamine receptor 1A	IC50	=	22000.0	nM	4.66	Binding affinity towards 5-hydroxytryptamine 1A receptor binding site using [3H]...	7783131

PubMed	DOI	Target Context	# Activities
7783131	10.1021/jm00011a019	Sigma non-opioid intracellular receptor 1	2
7783131	10.1021/jm00011a019	Sigma 2 receptor	1
7783131	10.1021/jm00011a019	5-hydroxytryptamine receptor 1A	1
7783131	10.1021/jm00011a019	5-hydroxytryptamine receptor 2A	1
7783131	10.1021/jm00011a019	D(2) dopamine receptor	1
7783131	10.1021/jm00011a019	Adrenergic receptor alpha-1	1
16033255	10.1021/jm049073+	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine