Compound Detail

CHEMBL2164354

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O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2164354
Phase	Preclinical
Structure Type	MOL
InChI Key	YUOLKUGHNOWKJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

4.78

ALogP

HBA

HBD

36.4

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 9.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	9.29	9.225	0.5	2
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.41	7.41	39.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.27	7.27	54.0	1
D(4) dopamine receptor CHEMBL219	Ki	7.26	6.84	55.0	2
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	7.22	7.22	60.0	1
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.98	6.98	105.0	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.53	6.53	296.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	0.51	nM	9.29	Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO...	22738628
5-hydroxytryptamine receptor 1A	Ki	=	0.69	nM	9.16	Binding affinity to 5HT1A receptor by radioligand binding assay	22738628
Alpha-1A adrenergic receptor	Ki	=	39.0	nM	7.41	Binding affinity to adrenergic alpha1A receptor by radioligand binding assay	22738628
5-hydroxytryptamine receptor 2A	Ki	=	54.0	nM	7.27	Binding affinity to 5HT2A receptor by radioligand binding assay	22738628
D(4) dopamine receptor	Ki	=	55.0	nM	7.26	Binding affinity to dopamine D4 receptor by radioligand binding assay	22738628
5-hydroxytryptamine receptor 7	Ki	=	60.0	nM	7.22	Binding affinity to 5HT7 receptor by radioligand binding assay	22738628
5-hydroxytryptamine receptor 2B	Ki	=	105.0	nM	6.98	Binding affinity to 5HT2B receptor by radioligand binding assay	22738628
Alpha-1B adrenergic receptor	Ki	=	296.0	nM	6.53	Binding affinity to adrenergic alpha1B receptor by radioligand binding assay	22738628
D(4) dopamine receptor	Ki	=	385.0	nM	6.42	Displacement of [3H]-YM-09151-2 from human cloned D4 receptor expressed in Sf9 c...	22738628

PubMed	DOI	Target Context	# Activities
22738628	10.1016/j.bmcl.2012.05.119	Unchecked	9
22738628	10.1016/j.bmcl.2012.05.119	5-hydroxytryptamine receptor 1A	6
22738628	10.1016/j.bmcl.2012.05.119	D(4) dopamine receptor	4
22738628	10.1016/j.bmcl.2012.05.119	Sodium-dependent dopamine transporter	1
22738628	10.1016/j.bmcl.2012.05.119	5-hydroxytryptamine receptor 6	1
22738628	10.1016/j.bmcl.2012.05.119	Alpha-2A adrenergic receptor	1
22738628	10.1016/j.bmcl.2012.05.119	No relevant target	1
22738628	10.1016/j.bmcl.2012.05.119	Beta-2 adrenergic receptor	1
22738628	10.1016/j.bmcl.2012.05.119	Beta-1 adrenergic receptor	1
22738628	10.1016/j.bmcl.2012.05.119	Beta-3 adrenergic receptor	1
22738628	10.1016/j.bmcl.2012.05.119	D(1A) dopamine receptor	1
22738628	10.1016/j.bmcl.2012.05.119	D(1B) dopamine receptor	1
22738628	10.1016/j.bmcl.2012.05.119	Histamine H3 receptor	1
22738628	10.1016/j.bmcl.2012.05.119	Muscarinic acetylcholine receptor M1	1
22738628	10.1016/j.bmcl.2012.05.119	Muscarinic acetylcholine receptor M2	1
22738628	10.1016/j.bmcl.2012.05.119	Muscarinic acetylcholine receptor M3	1
22738628	10.1016/j.bmcl.2012.05.119	Muscarinic acetylcholine receptor M4	1
22738628	10.1016/j.bmcl.2012.05.119	Muscarinic acetylcholine receptor M5	1
22738628	10.1016/j.bmcl.2012.05.119	D(2) dopamine receptor	1
22738628	10.1016/j.bmcl.2012.05.119	D(3) dopamine receptor	1

Data from ChEMBL 36 via Core Engine