Compound Detail

CHEMBL485729

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COc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL485729
Phase	Preclinical
Structure Type	MOL
InChI Key	FCPLDXWPGMEXLL-KDURUIRLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.5

MW (Da)

3.94

ALogP

HBA

HBD

28.6

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525	Ki	8.09	8.09	8.2	1
PC-3 CHEMBL390	Ki	7.71	7.71	19.3	1
Unchecked CHEMBL612545	Ki	6.62	6.62	242.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL4153	Ki	6.43	6.43	369.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.32	6.32	480.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.15	6.15	712.0	1
D(2) dopamine receptor CHEMBL339	Ki	5.67	5.67	2120.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	Ki	=	8.15	nM	8.09	Displacement of [3H](-)-(S)-emopamil from EBP in guinea pig liver membrane	19053780
PC-3	Ki	=	19.3	nM	7.71	Antiproliferative activity against human PC3 cells expressing EBP after 48 hrs b...	19053780
Unchecked	Ki	=	242.0	nM	6.62	Displacement of [3H]-DTG from sigma 2-type opioid receptor in rat liver membrane...	19053780
Sigma non-opioid intracellular receptor 1	Ki	=	369.0	nM	6.43	Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me...	19053780
5-hydroxytryptamine receptor 1A	Ki	=	480.0	nM	6.32	Displacement of [3H]8OH-DPAT from 5HT1A receptor in rat hippocampal membrane	19053780
Adrenergic receptor alpha-1	Ki	=	712.0	nM	6.15	Displacement of [3H]prazosin from adrenergic alpha1 receptor in rat cortical mem...	19053780
D(2) dopamine receptor	Ki	=	2120.0	nM	5.67	Displacement of [3H]spiroperidol from dopamine D2 receptor in rat striatal membr...	19053780

PubMed	DOI	Target Context	# Activities
19053780	10.1021/jm800965b	Unchecked	3
19053780	10.1021/jm800965b	PC-3	2
19053780	10.1021/jm800965b	5-hydroxytryptamine receptor 1A	1
19053780	10.1021/jm800965b	D(2) dopamine receptor	1
19053780	10.1021/jm800965b	Adrenergic receptor alpha-1	1
19053780	10.1021/jm800965b	3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase	1
19053780	10.1021/jm800965b	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine