Compound Detail

CHEMBL178700

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c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL178700
Phase	Preclinical
Structure Type	MOL
InChI Key	RSDAEFPWFADGBB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.4

MW (Da)

3.78

ALogP

HBA

HBD

21.7

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 8.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
D(2) dopamine receptor CHEMBL339	Ki	8.44	7.395	3.6	2
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.79	7.67	16.2	2
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	7.78	7.78	16.6	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.75	7.75	17.6	2
Unchecked CHEMBL612545	Ki	7.6	7.6	25.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
D(2) dopamine receptor	Ki	=	3.61	nM	8.44	Inhibitory constant against Dopamine receptor D2	15634021
Sigma non-opioid intracellular receptor 1	Ki	=	16.2	nM	7.79	Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine	15634021
Sigma non-opioid intracellular receptor 1	Ki	=	16.6	nM	7.78	Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain m...	26874044
5-hydroxytryptamine receptor 1A	Ki	=	17.6	nM	7.75	Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using...	15634021
5-hydroxytryptamine receptor 1A	Ki	=	17.78	nM	7.75	Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells af...	26874044
Unchecked	Ki	=	25.12	nM	7.6	Displacement of [3H]DTG from sigma-2 receptor in guinea pig brain membranes afte...	26874044
Sigma non-opioid intracellular receptor 1	Ki	=	28.4	nM	7.55	Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidin...	15634021
D(2) dopamine receptor	Ki	=	447.0	nM	6.35	Inhibitory constant against dopamine D2 receptor using 0.2 nM [3H]-spiperone	15634021

PubMed	DOI	Target Context	# Activities
26874044	10.1016/j.ejmech.2016.01.059	Unchecked	4
15634021	10.1021/jm049433t	Sigma non-opioid intracellular receptor 1	3
15634021	10.1021/jm049433t	5-hydroxytryptamine receptor 1A	3
15634021	10.1021/jm049433t	D(2) dopamine receptor	3
26874044	10.1016/j.ejmech.2016.01.059	Sigma non-opioid intracellular receptor 1	1
26874044	10.1016/j.ejmech.2016.01.059	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine