Compound Detail

CHEMBL109972

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CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL109972
Phase	Preclinical
Structure Type	MOL
InChI Key	YDKZOUNVEIGJPO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

326.4

MW (Da)

4.91

ALogP

HBA

HBD

49.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.58

EC50 1 meas. best 7.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	7.58	7.58	26.6	1
Cannabinoid receptor 1 CHEMBL3571	Ki	7.42	7.07	38.0	2
Cannabinoid receptor 1 CHEMBL3571	EC50	7.24	7.24	58.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	26.6	nM	7.58	Binding affinity to Cannabinoid receptor 2 using African green monkey (COS-7) ce...	9379442
Cannabinoid receptor 1	Ki	=	38.0	nM	7.42	Binding to Cannabinoid receptor 1 using African green monkey (COS-7) cells trans...	9379442
Cannabinoid receptor 1	EC50	=	58.1	nM	7.24	Effective concentration for inhibition of Cannabinoid receptor 1-mediated adenyl...	9379442
Cannabinoid receptor 1	Ki	=	188.9	nM	6.72	Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) c...	9379442

PubMed	DOI	Target Context	# Activities
7086846	10.1021/jm00347a021	Oryctolagus cuniculus	4
9379442	10.1021/jm970126f	Cannabinoid receptor 1	3
9379442	10.1021/jm970126f	Cannabinoid receptor 2	2
7086846	10.1021/jm00347a021	Cannabinoid receptor	1

Data from ChEMBL 36 via Core Engine