Compound Detail

CHEMBL111148

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=CC21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL111148
Phase	Preclinical
Structure Type	MOL
InChI Key	MTNZVBITSPXYGO-GFOWMXPYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.6

MW (Da)

7.25

ALogP

HBA

HBD

29.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.7

EC50 2 meas. best 9.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	9.7	9.7	0.2	1
Cannabinoid receptor 1 CHEMBL3571	Ki	9.62	9.105	0.2	2
Cannabinoid receptor 1 CHEMBL3571	EC50	9.24	9.24	0.6	1
Cannabinoid receptor 2 CHEMBL253	EC50	9.0	9.0	1.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	0.199	nM	9.7	Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce...	9379442
Cannabinoid receptor 1	Ki	=	0.241	nM	9.62	Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans...	9379442
Cannabinoid receptor 1	EC50	=	0.58	nM	9.24	Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl...	9379442
Cannabinoid receptor 2	EC50	=	1.01	nM	9.0	Effective concentration for inhibition of human Cannabinoid receptor 2-mediated ...	9379442
Cannabinoid receptor 1	Ki	=	2.6	nM	8.59	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