Compound Detail

CHEMBL4444725

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CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1cnoc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4444725
Phase	Preclinical
Structure Type	MOL
InChI Key	VFWIRWAAMNBBFG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.5

MW (Da)

6.23

ALogP

HBA

HBD

44.5

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 7.41

IC50 1 meas. best 8.38

Ki 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	IC50	8.38	8.38	4.2	1
Cannabinoid receptor 2 CHEMBL253	Ki	7.89	7.89	12.8	1
Cannabinoid receptor 2 CHEMBL253	EC50	7.41	7.41	38.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	IC50	=	4.2	nM	8.38	Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assess...	27309150
Cannabinoid receptor 2	Ki	=	12.8	nM	7.89	Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cell me...	27309150
Cannabinoid receptor 2	EC50	=	38.6	nM	7.41	Agonist activity at human CB2 receptor expressed in HEK293 cell membranes assess...	27309150

PubMed	DOI	Target Context	# Activities
27309150	10.1021/acs.jmedchem.6b00397	Cannabinoid receptor 2	7
27309150	10.1021/acs.jmedchem.6b00397	Unchecked	2
27309150	10.1021/acs.jmedchem.6b00397	Cannabinoid receptor 1	1
27309150	10.1021/acs.jmedchem.6b00397	Albumin	1
27309150	10.1021/acs.jmedchem.6b00397	Mus musculus	1

Data from ChEMBL 36 via Core Engine