Compound Detail

CHEMBL264437

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O[C@@H]1CC=CC[C@H]1N1CCC(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL264437
Phase	Preclinical
Structure Type	MOL
InChI Key	WDSUJLJJGGFILI-IAGOWNOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

257.4

MW (Da)

2.95

ALogP

HBA

HBD

23.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vesicular acetylcholine transporter CHEMBL3313	Ki	9.47	9.47	0.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	8.24	8.24	5.8	1
Vesicular acetylcholine transporter CHEMBL2125	Ki	7.74	7.74	18.4	1
Unchecked CHEMBL612545	Ki	7.11	7.11	77.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vesicular acetylcholine transporter	Ki	=	0.34	nM	9.47	Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric org...	26071858
Sigma non-opioid intracellular receptor 1	Ki	=	5.8	nM	8.24	Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat c...	26071858
Vesicular acetylcholine transporter	Ki	=	18.4	nM	7.74	Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membrane...	26071858
Unchecked	Ki	=	77.1	nM	7.11	Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran...	26071858

PubMed	DOI	Target Context	# Activities
26071858	10.1016/j.ejmech.2015.05.033	Unchecked	3
26071858	10.1016/j.ejmech.2015.05.033	Vesicular acetylcholine transporter	2
18324757	10.1021/jm700961r	Unchecked	1
26071858	10.1016/j.ejmech.2015.05.033	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine