Compound Detail

CHEMBL3907723

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Cc1cccc(-c2c(O)cc(C(=O)c3ccccc3)cc2O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3907723
Phase	Preclinical
Structure Type	MOL
InChI Key	XZSOYNRGFUZBKR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.4

MW (Da)

4.30

ALogP

HBA

HBD

57.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.8

EC50 1 meas. best 5.78

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	6.8	6.65	159.1	2
Cannabinoid receptor 1 CHEMBL218	Ki	6.01	5.705	983.3	2
Cannabinoid receptor 2 CHEMBL253	EC50	5.78	5.78	1659.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	159.09	nM	6.8	CB2 Receptor Binding Protocol: 15.3 ug of membranes (20 ul of 1:20 dilution in i...	-
Cannabinoid receptor 2	Ki	=	320.0	nM	6.5	Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor exp...	33550084
Cannabinoid receptor 1	Ki	=	983.3	nM	6.01	CB1 Receptor Binding Protocol: 8 ug of membranes (20 ul of 1:8 dilution in incub...	-
Cannabinoid receptor 2	EC50	=	1659.59	nM	5.78	Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed...	33550084
Cannabinoid receptor 1	Ki	=	4015.0	nM	5.4	Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor exp...	33550084

PubMed	DOI	Target Context	# Activities
33550084	10.1016/j.bmc.2021.116035	Cannabinoid receptor 1	5
33550084	10.1016/j.bmc.2021.116035	Cannabinoid receptor 2	5
33550084	10.1016/j.bmc.2021.116035	Unchecked	1

Data from ChEMBL 36 via Core Engine