Compound Detail

CHEMBL2037430

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Clc1ccc(N2CCN(CCCc3nc4ccccc4s3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2037430
Phase	Preclinical
Structure Type	MOL
InChI Key	KLXKCCCIYMYATJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.9

MW (Da)

4.70

ALogP

HBA

HBD

19.4

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 7.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL3361	Ki	7.51	7.51	31.0	2
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.44	7.44	36.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.67	6.67	214.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.51	6.51	312.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.1	6.1	790.0	1
Sodium-dependent serotonin transporter CHEMBL228	Ki	5.93	5.93	1184.0	1
D(1A) dopamine receptor CHEMBL2056	Ki	5.89	5.89	1273.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.63	5.63	2321.0	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.33	5.33	4647.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	Ki	=	31.0	nM	7.51	Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc...	22520153
D(4) dopamine receptor	Ki	=	31.0	nM	7.51	Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa...	24800940
5-hydroxytryptamine receptor 2A	Ki	=	36.0	nM	7.44	Displacement of [3H]Ketanserin from human 5HT2A receptor by liquid scintillation...	22520153
D(3) dopamine receptor	Ki	=	214.0	nM	6.67	Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as...	24800940
5-hydroxytryptamine receptor 1A	Ki	=	312.0	nM	6.51	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ...	22520153
5-hydroxytryptamine receptor 7	Ki	=	790.0	nM	6.1	Displacement of [3H]LSD from human 5HT7 receptor by liquid scintillation countin...	22520153
Sodium-dependent serotonin transporter	Ki	=	1184.0	nM	5.93	Displacement of [3H]Citalopram from human SERT by liquid scintillation counting	22520153
D(1A) dopamine receptor	Ki	=	1273.0	nM	5.89	Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay	24800940
D(2) dopamine receptor	Ki	=	2321.0	nM	5.63	Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ...	22520153
D(2) dopamine receptor	Ki	=	2321.0	nM	5.63	Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as...	24800940
5-hydroxytryptamine receptor 2C	Ki	=	4647.0	nM	5.33	Binding affinity to human 5HT2C receptor by radioligand displacement assay	22520153

PubMed	DOI	Target Context	# Activities
24800940	10.1016/j.bmc.2014.04.026	Unchecked	2
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
24800940	10.1016/j.bmc.2014.04.026	D(1A) dopamine receptor	1
24800940	10.1016/j.bmc.2014.04.026	D(2) dopamine receptor	1
24800940	10.1016/j.bmc.2014.04.026	D(3) dopamine receptor	1
24800940	10.1016/j.bmc.2014.04.026	D(4) dopamine receptor	1
24800940	10.1016/j.bmc.2014.04.026	D(1B) dopamine receptor	1

Data from ChEMBL 36 via Core Engine