Compound Detail

CHEMBL340816

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(CCCN1C2CCC1CC(c1ccccc1)C2)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL340816
Phase	Preclinical
Structure Type	MOL
InChI Key	LECUUDCCVOYUHG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.5

MW (Da)

5.20

ALogP

HBA

HBD

20.3

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 13 meas. best 7.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma 2 receptor CHEMBL613288	Ki	7.81	7.81	15.4	1
Dopamine receptor D2 and D3 CHEMBL2111342	Ki	7.79	7.79	16.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.47	7.47	34.1	1
Sodium-dependent serotonin transporter CHEMBL313	Ki	7.05	7.05	88.5	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.97	6.97	106.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.91	6.91	124.4	1
Sodium-dependent dopamine transporter CHEMBL338	Ki	6.89	6.89	129.0	1
D(4) dopamine receptor CHEMBL219	Ki	6.75	6.75	176.8	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.38	6.38	414.4	1
Vesicular acetylcholine transporter CHEMBL4767	Ki	6.23	6.23	594.0	1
Histamine H1 receptor CHEMBL231	Ki	6.01	6.01	973.5	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.97	5.97	1065.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma 2 receptor	Ki	=	15.36	nM	7.81	Sigma 2 binding assay was done rat liver membrane, by labeling the binding site ...	9397171
Dopamine receptor D2 and D3	Ki	=	16.3	nM	7.79	In vitro binding affinity for D2/D3 receptors in rat striatal homogenates by [12...	9397171
Sigma non-opioid intracellular receptor 1	Ki	=	34.1	nM	7.47	Sigma-1 binding assay was done in guinea pig membranes by labeling the binding s...	9397171
Sodium-dependent serotonin transporter	Ki	=	88.55	nM	7.05	Binding affinity for serotonin transporter was determined in rat cortical membra...	9397171
5-hydroxytryptamine receptor 2A	Ki	=	106.0	nM	6.97	Binding affinity to human cloned 5HT2A receptor	18595716
D(2) dopamine receptor	Ki	=	124.4	nM	6.91	Binding affinity to human cloned dopamine D2 receptor	18595716
Sodium-dependent dopamine transporter	Ki	=	129.0	nM	6.89	Binding affinity for dopamine transporter was determined in rat striatal membran...	9397171
D(4) dopamine receptor	Ki	=	176.8	nM	6.75	Binding affinity to human cloned dopamine D4 receptor	18595716
5-hydroxytryptamine receptor 1A	Ki	=	414.4	nM	6.38	Binding affinity to human cloned 5HT1A receptor	18595716
Vesicular acetylcholine transporter	Ki	=	594.0	nM	6.23	Binding to vesicular acetylcholine transporter of torpedo synaptic vesicles	9397171
Histamine H1 receptor	Ki	=	973.5	nM	6.01	Binding affinity to human cloned histamine H1 receptor	18595716
5-hydroxytryptamine receptor 2C	Ki	=	1065.0	nM	5.97	Binding affinity to human cloned 5HT2C receptor	18595716

PubMed	DOI	Target Context	# Activities
9397171	10.1021/jm970326r	Vesicular acetylcholine transporter	1
9397171	10.1021/jm970326r	Sigma non-opioid intracellular receptor 1	1
9397171	10.1021/jm970326r	Sigma 2 receptor	1
9397171	10.1021/jm970326r	Dopamine receptor D2 and D3	1
9397171	10.1021/jm970326r	Sodium-dependent dopamine transporter	1
9397171	10.1021/jm970326r	Sodium-dependent serotonin transporter	1
18324757	10.1021/jm700961r	Unchecked	1
18595716	10.1016/j.bmc.2008.06.030	Histamine H1 receptor	1
18595716	10.1016/j.bmc.2008.06.030	Unchecked	1
18595716	10.1016/j.bmc.2008.06.030	D(2) dopamine receptor	1
18595716	10.1016/j.bmc.2008.06.030	D(4) dopamine receptor	1
18595716	10.1016/j.bmc.2008.06.030	5-hydroxytryptamine receptor 1A	1
18595716	10.1016/j.bmc.2008.06.030	5-hydroxytryptamine receptor 2A	1
18595716	10.1016/j.bmc.2008.06.030	5-hydroxytryptamine receptor 2C	1

Data from ChEMBL 36 via Core Engine