Compound Detail

CHEMBL2037528

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O=C(CCCCN1CCN(c2ccc(Cl)cc2)CC1)c1nc2ccccc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037528
Phase	Preclinical
Structure Type	MOL
InChI Key	USGLWFZAXHASGB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.0

MW (Da)

5.12

ALogP

HBA

HBD

36.4

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 7.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.55	7.55	28.3	1
Histamine H1 receptor CHEMBL231	Ki	7.34	7.34	46.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	7.09	7.09	81.0	1
D(4) dopamine receptor CHEMBL3361	Ki	7.0	7.0	100.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.28	6.28	523.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.54	5.54	2917.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.32	5.32	4793.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.32	5.32	4742.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	28.3	nM	7.55	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ...	22520153
Histamine H1 receptor	Ki	=	46.0	nM	7.34	Displacement of [3H]Pyrilamine from human H1 histamine receptor by liquid scinti...	22520153
Sodium-dependent serotonin transporter	Ki	=	81.0	nM	7.09	Displacement of [3H]Citalopram from human SERT by liquid scintillation counting	22520153
D(4) dopamine receptor	Ki	=	100.0	nM	7.0	Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc...	22520153
5-hydroxytryptamine receptor 2A	Ki	=	523.0	nM	6.28	Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation...	22520153
5-hydroxytryptamine receptor 7	Ki	=	2917.0	nM	5.54	Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin...	22520153
D(2) dopamine receptor	Ki	=	4793.0	nM	5.32	Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ...	22520153
Sodium-dependent dopamine transporter	Ki	=	4742.0	nM	5.32	Displacement of [3H]GBR12935 from human DAT by liquid scintillation 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
22520153	10.1016/j.ejmech.2012.03.042	Sodium-dependent dopamine transporter	1
22520153	10.1016/j.ejmech.2012.03.042	Histamine H1 receptor	1
22520153	10.1016/j.ejmech.2012.03.042	Sodium-dependent noradrenaline transporter	1

Data from ChEMBL 36 via Core Engine