Compound Detail

CHEMBL1940414

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c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1940414
Phase	Preclinical
Structure Type	MOL
InChI Key	XHIUHIDIRNZTAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

296.4

MW (Da)

3.28

ALogP

HBA

HBD

15.7

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(4) dopamine receptor CHEMBL3361	Ki	8.35	8.35	4.5	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.6	7.6	25.0	1
Sigma intracellular receptor 2 CHEMBL4105907	Ki	7.6	7.6	25.1	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.34	7.34	46.0	1
Histamine H1 receptor CHEMBL231	Ki	7.17	7.17	67.9	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.11	7.11	77.1	1
D(3) dopamine receptor CHEMBL234	Ki	7.1	7.1	79.3	1
D(2) dopamine receptor CHEMBL217	Ki	6.92	6.92	119.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(4) dopamine receptor	Ki	=	4.5	nM	8.35	Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by liquid sc...	22245230
5-hydroxytryptamine receptor 1A	Ki	=	25.0	nM	7.6	Displacement of [3H]8-OH-DPAT from human 5HT1A receptor by liquid scintillation ...	22245230
Sigma intracellular receptor 2	Ki	=	25.1	nM	7.6	Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK ce...	30737135
5-hydroxytryptamine receptor 2A	Ki	=	46.0	nM	7.34	Displacement of [3H]DOI from human 5HT2A receptor after 1 hr by liquid scintilla...	22245230
Histamine H1 receptor	Ki	=	67.9	nM	7.17	Displacement of [3H]pyrilamine from human H1 receptor by liquid scintillation co...	22245230
Sigma non-opioid intracellular receptor 1	Ki	=	77.1	nM	7.11	Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed i...	30737135
D(3) dopamine receptor	Ki	=	79.3	nM	7.1	Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid ...	22245230
D(2) dopamine receptor	Ki	=	119.0	nM	6.92	Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid ...	22245230

PubMed	DOI	Target Context	# Activities
22245230	10.1016/j.bmc.2011.12.019	D(2) dopamine receptor	1
22245230	10.1016/j.bmc.2011.12.019	D(3) dopamine receptor	1
22245230	10.1016/j.bmc.2011.12.019	D(4) dopamine receptor	1
22245230	10.1016/j.bmc.2011.12.019	5-hydroxytryptamine receptor 1A	1
22245230	10.1016/j.bmc.2011.12.019	5-hydroxytryptamine receptor 2A	1
22245230	10.1016/j.bmc.2011.12.019	5-hydroxytryptamine receptor 7	1
22245230	10.1016/j.bmc.2011.12.019	Histamine H1 receptor	1
22245230	10.1016/j.bmc.2011.12.019	Alpha-2C adrenergic receptor	1
30737135	10.1016/j.bmc.2019.01.035	Sigma non-opioid intracellular receptor 1	1
30737135	10.1016/j.bmc.2019.01.035	Unchecked	1
30737135	10.1016/j.bmc.2019.01.035	Sigma intracellular receptor 2	1

Data from ChEMBL 36 via Core Engine