Compound Detail

CHEMBL3589875

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O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)(c2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589875
Phase	Preclinical
Structure Type	MOL
InChI Key	CFVIXEGQGFVFTN-MPFGFTFXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

459.6

MW (Da)

5.71

ALogP

HBA

HBD

32.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL3602	Ki	6.34	6.34	456.0	1
Vesicular acetylcholine transporter CHEMBL2125	Ki	6.22	6.22	603.0	1
Unchecked CHEMBL612545	Ki	5.63	5.63	2363.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	456.0	nM	6.34	Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat c...	26071858
Vesicular acetylcholine transporter	Ki	=	603.0	nM	6.22	Displacement of (-)-[3H]vesamicol from rat VAChT expressed in PC12 cell membrane...	26071858
Unchecked	Ki	=	2363.0	nM	5.63	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	1
26071858	10.1016/j.ejmech.2015.05.033	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine