Compound Detail

CHEMBL2037522

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c1ccc2c(c1)CCN(CCCCc1nc3ccccc3s1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037522
Phase	Preclinical
Structure Type	MOL
InChI Key	RUTFYETZGMCUGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

322.5

MW (Da)

4.68

ALogP

HBA

HBD

16.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.29	8.29	5.1	1
D(2) dopamine receptor CHEMBL217	Ki	7.51	7.51	30.8	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.45	7.45	35.6	1
D(4) dopamine receptor CHEMBL3361	Ki	7.18	7.18	65.5	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.88	5.88	1325.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.42	5.42	3812.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.2	5.2	6265.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	5.1	nM	8.29	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ...	22520153
D(2) dopamine receptor	Ki	=	30.8	nM	7.51	Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ...	22520153
5-hydroxytryptamine receptor 7	Ki	=	35.6	nM	7.45	Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin...	22520153
D(4) dopamine receptor	Ki	=	65.5	nM	7.18	Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc...	22520153
Sodium-dependent serotonin transporter	Ki	=	1325.0	nM	5.88	Displacement of [3H]Citalopram from human SERT by liquid scintillation counting	22520153
5-hydroxytryptamine receptor 2A	Ki	=	3812.0	nM	5.42	Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation...	22520153
5-hydroxytryptamine receptor 2C	Ki	=	6265.0	nM	5.2	Binding affinity to human 5HT2C receptor by radioligand displacement assay	22520153

PubMed	DOI	Target Context	# Activities
22520153	10.1016/j.ejmech.2012.03.042	5-hydroxytryptamine receptor 1A	1
22520153	10.1016/j.ejmech.2012.03.042	Sodium-dependent serotonin transporter	1
22520153	10.1016/j.ejmech.2012.03.042	5-hydroxytryptamine receptor 2A	1
22520153	10.1016/j.ejmech.2012.03.042	5-hydroxytryptamine receptor 2C	1
22520153	10.1016/j.ejmech.2012.03.042	5-hydroxytryptamine receptor 7	1
22520153	10.1016/j.ejmech.2012.03.042	D(2) dopamine receptor	1
22520153	10.1016/j.ejmech.2012.03.042	D(4) dopamine receptor	1

Data from ChEMBL 36 via Core Engine