Compound Detail

CHEMBL1089853

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O=C(c1ccc(F)cc1)C1CCN([C@@H]2CCCC[C@H]2O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1089853
Phase	Preclinical
Structure Type	MOL
InChI Key	DLVFFQFYLIFWPT-IAGOWNOFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.4

MW (Da)

3.02

ALogP

HBA

HBD

40.5

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	7.21	7.21	60.9	1
Vesicular acetylcholine transporter CHEMBL3313	Ki	6.37	6.37	423.0	1
Unchecked CHEMBL612545	Ki	6.14	6.14	730.0	1
Vesicular acetylcholine transporter CHEMBL2125	Ki	5.49	5.49	3239.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	60.9	nM	7.21	Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat c...	26071858
Vesicular acetylcholine transporter	Ki	=	423.0	nM	6.37	Displacement of (-)-[3H]vesamicol from VAChT in Torpedo californica electric org...	26071858
Unchecked	Ki	=	730.0	nM	6.14	Displacement of [3H]DTG from sigma2 receptor in Sprague-Dawley rat liver membran...	26071858
Vesicular acetylcholine transporter	Ki	=	3239.0	nM	5.49	Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membrane...	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
26071858	10.1016/j.ejmech.2015.05.033	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine