Compound Detail

CHEMBL75228

1-PHENETHYLPIPERIDINE

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c1ccc(CCN2CCCCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL75228
Name	1-PHENETHYLPIPERIDINE
Phase	Preclinical
Structure Type	MOL
InChI Key	DBDVAKGHPZJLTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

189.3

MW (Da)

2.72

ALogP

HBA

HBD

3.2

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 13 meas. best 7.52

IC50 2 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.52	7.3633	30.0	3
Sigma 2 receptor CHEMBL613288	Ki	6.95	6.83	112.0	2
Unchecked CHEMBL612545	Ki	6.86	6.8067	138.0	3
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	6.51	6.51	309.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	6.51	6.51	309.0	1
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525	Ki	6.22	6.22	595.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	30.0	nM	7.52	Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in rat brain ce...	17988766
Sigma non-opioid intracellular receptor 1	Ki	=	30.0	nM	7.52	Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat brain homogenat...	23896610
Sigma non-opioid intracellular receptor 1	Ki	=	88.5	nM	7.05	Binding affinity for sigma-1 receptor by displacing [3H]-(+) pentazocine	11814827
Sigma 2 receptor	Ki	=	112.0	nM	6.95	Binding affinity for sigma-2 receptor by displacing [3H]DTG in presence of dextr...	11814827
Unchecked	Ki	=	138.0	nM	6.86	Displacement of [3H]ditolylguanidine from sigma 2 opioid receptor in rat brain c...	17988766
Unchecked	Ki	=	140.0	nM	6.85	Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat brain homog...	23896610
Sigma 2 receptor	Ki	=	194.0	nM	6.71	In vitro binding affinity at opioid sigma-2 receptor in rat liver membranes by [...	15084129
Unchecked	Ki	=	194.0	nM	6.71	Displacement of [3H]-DTG from sigma 2-type opioid receptor in rat liver membrane...	19053780
Sigma non-opioid intracellular receptor 1	Ki	=	309.0	nM	6.51	In vitro binding affinity at opioid sigma-1 receptor in guinea pig brain membran...	15084129
Sigma non-opioid intracellular receptor 1	Ki	=	309.0	nM	6.51	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me...	19053780
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	595.0	nM	6.22	Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane	19053780

PubMed	DOI	Target Context	# Activities
22078410	10.1016/j.bmc.2011.10.038	Amine oxidase [flavin-containing] A	5
19053780	10.1021/jm800965b	Unchecked	3
15084129	10.1021/jm031026e	Sigma non-opioid intracellular receptor 1	2
23896610	10.1016/j.bmc.2013.06.068	Unchecked	2
23415062	10.1016/j.bmc.2013.01.034	MCF7	2
17988766	10.1016/j.ejmech.2007.09.026	Unchecked	2
19053780	10.1021/jm800965b	PC-3	2
19053780	10.1021/jm800965b	Sigma non-opioid intracellular receptor 1	1
30143421	10.1016/j.bmcl.2018.08.016	PANC-1	1
23415062	10.1016/j.bmc.2013.01.034	Unchecked	1
22078410	10.1016/j.bmc.2011.10.038	Unchecked	1
22078410	10.1016/j.bmc.2011.10.038	Amine oxidase [flavin-containing] B	1
19053780	10.1021/jm800965b	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	1
11814827	10.1016/s0960-894x(01)00788-0	Sigma non-opioid intracellular receptor 1	1
17988766	10.1016/j.ejmech.2007.09.026	Sigma non-opioid intracellular receptor 1	1
16366605	10.1021/jm050654o	Sigma non-opioid intracellular receptor 1	1
15084129	10.1021/jm031026e	Cavia porcellus	1
15084129	10.1021/jm031026e	Serotonin 3 (5-HT3) receptor	1
15084129	10.1021/jm031026e	Adrenergic receptor alpha-1	1
15084129	10.1021/jm031026e	Sigma 2 receptor	1

Data from ChEMBL 36 via Core Engine