Compound Detail

CHEMBL227126

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COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cc(I)cc(OC)c1OCC[18F])CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227126
Phase	Preclinical
Structure Type	MOL
InChI Key	RBJDJJAQQGIHMG-KPVNRNJOSA-N
Parent Compound	CHEMBL227071
Active Moiety	CHEMBL227071

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

586.4

MW (Da)

4.23

ALogP

HBA

HBD

69.3

PSA (Å²)

0.30

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 9.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma intracellular receptor 2 CHEMBL4105907	Ki	9.59	9.59	0.3	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	5.67	5.67	2150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma intracellular receptor 2	Ki	=	0.26	nM	9.59	Binding affinity to sigma-2 receptor (unknown origin)	29438891
Sigma non-opioid intracellular receptor 1	Ki	=	2150.0	nM	5.67	Binding affinity to sigma-1 receptor (unknown origin)	29438891

PubMed	DOI	Target Context	# Activities
17579383	10.1021/jm0614883	ADMET	4
17579383	10.1021/jm0614883	Blood	4
17579383	10.1021/jm0614883	Lung	4
17579383	10.1021/jm0614883	Liver	4
17579383	10.1021/jm0614883	Kidney	4
17579383	10.1021/jm0614883	Muscle	4
17579383	10.1021/jm0614883	Adipose	4
17579383	10.1021/jm0614883	Heart	4
17579383	10.1021/jm0614883	Brain	4
17579383	10.1021/jm0614883	Bone	4
17579383	10.1021/jm0614883	EMT6	4
29438891	10.1016/j.ejmech.2017.11.016	Sigma non-opioid intracellular receptor 1	1
29438891	10.1016/j.ejmech.2017.11.016	Sigma intracellular receptor 2	1

Data from ChEMBL 36 via Core Engine