Compound Detail

CHEMBL1668508

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O=S(=O)(CCCC(F)(F)F)Oc1cccc(Oc2cccc3c2C[C@H](CO)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1668508
Phase	Preclinical
Structure Type	MOL
InChI Key	XJURALZPEJKKOV-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.4

MW (Da)

4.24

ALogP

HBA

HBD

72.8

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor CHEMBL2096981	Ki	9.34	9.34	0.5	1
Cannabinoid receptor 1 CHEMBL218	Ki	9.34	9.34	0.5	1
Unchecked CHEMBL612545	Ki	9.34	9.34	0.5	1
Cannabinoid receptor 2 CHEMBL253	Ki	8.37	8.37	4.3	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.46	nM	9.34	Binding affinity to CB receptor in rat brain membranes	21880487
Cannabinoid receptor	Ki	=	0.46	nM	9.34	Binding affinity to CB receptor in human cortex membranes	21880487
Cannabinoid receptor 1	Ki	=	0.46	nM	9.34	Binding affinity to recombinant human CB1 receptor	21880487
Cannabinoid receptor 2	Ki	=	4.266	nM	8.37	Displacement of [3H]CP 55940 from human CB2 receptor in cell free system	21183257

PubMed	DOI	Target Context	# Activities
21183257	10.1016/j.ejmech.2010.11.034	Cannabinoid receptor 2	1
21880487	10.1016/j.bmcl.2011.07.017	Unchecked	1
21880487	10.1016/j.bmcl.2011.07.017	Cannabinoid receptor	1
21880487	10.1016/j.bmcl.2011.07.017	Cannabinoid receptor 1	1

Data from ChEMBL 36 via Core Engine