Compound Detail

CHEMBL76806

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O=C(Cc1ccccc1F)NC1CCN(Cc2ccccc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL76806
Phase	Preclinical
Structure Type	MOL
InChI Key	ZFNNFOROUIRTFU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

3.15

ALogP

HBA

HBD

32.3

PSA (Å²)

0.92

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.45

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	8.45	8.445	3.6	2
Unchecked CHEMBL612545	Ki	6.18	6.18	667.0	1
Sigma 2 receptor CHEMBL613288	Ki	6.18	6.18	667.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	3.56	nM	8.45	Binding affinity against sigma-1 receptor in guinea pig brain membranes using [3...	9632369
Sigma non-opioid intracellular receptor 1	Ki	=	3.6	nM	8.44	Binding affinity to sigma 1 receptor	23641311
Sigma 2 receptor	Ki	=	667.0	nM	6.18	Binding affinity towards sigma 2 receptor site in rat liver membranes using [3H]...	9632369
Unchecked	Ki	=	667.0	nM	6.18	Binding affinity to sigma 2 receptor	23641311

PubMed	DOI	Target Context	# Activities
9632369	10.1021/jm980032l	Sigma non-opioid intracellular receptor 1	2
23641311	10.1021/ml3002715	Unchecked	2
9632369	10.1021/jm980032l	Sigma 2 receptor	1
23641311	10.1021/ml3002715	Sigma non-opioid intracellular receptor 1	1

Data from ChEMBL 36 via Core Engine