Compound Detail

CHEMBL2037530

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O=C(CCCCN1CCN(c2ccccc2)CC1)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037530
Phase	Preclinical
Structure Type	MOL
InChI Key	LDOWCUPEXDHKEP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

4.47

ALogP

HBA

HBD

36.4

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.44	8.44	3.6	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.2	7.2	62.6	1
D(4) dopamine receptor CHEMBL3361	Ki	6.98	6.98	105.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.7	6.7	198.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.69	6.69	204.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	6.53	6.53	298.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.67	5.67	2140.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	3.6	nM	8.44	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ...	22520153
5-hydroxytryptamine receptor 7	Ki	=	62.6	nM	7.2	Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin...	22520153
D(4) dopamine receptor	Ki	=	105.0	nM	6.98	Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc...	22520153
D(2) dopamine receptor	Ki	=	198.0	nM	6.7	Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ...	22520153
5-hydroxytryptamine receptor 2A	Ki	=	204.0	nM	6.69	Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation...	22520153
Sodium-dependent serotonin transporter	Ki	=	298.0	nM	6.53	Displacement of [3H]Citalopram from human SERT by liquid scintillation counting	22520153
5-hydroxytryptamine receptor 2C	Ki	=	2140.0	nM	5.67	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