Compound Detail

CHEMBL111702

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CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)c1ccc(C(=O)O)cc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL111702
Phase	Preclinical
Structure Type	MOL
InChI Key	OZYPBNOVYCOQTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

438.6

MW (Da)

6.85

ALogP

HBA

HBD

72.8

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.76

EC50 2 meas. best 7.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL3571	EC50	7.88	7.88	13.3	1
Cannabinoid receptor 2 CHEMBL253	Ki	7.76	7.76	17.3	1
Cannabinoid receptor 2 CHEMBL253	EC50	7.41	7.41	39.3	1
Cannabinoid receptor 1 CHEMBL3571	Ki	7.3	6.775	49.8	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	EC50	=	13.3	nM	7.88	Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl...	9379442
Cannabinoid receptor 2	Ki	=	17.3	nM	7.76	Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce...	9379442
Cannabinoid receptor 2	EC50	=	39.3	nM	7.41	Effective concentration for inhibition of human Cannabinoid receptor 2-mediated ...	9379442
Cannabinoid receptor 1	Ki	=	49.8	nM	7.3	Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans...	9379442
Cannabinoid receptor 1	Ki	=	556.1	nM	6.25	Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) c...	9379442

PubMed	DOI	Target Context	# Activities
9379442	10.1021/jm970126f	Cannabinoid receptor 1	3
9379442	10.1021/jm970126f	Cannabinoid receptor 2	2

Data from ChEMBL 36 via Core Engine