Compound Detail

CHEMBL4759054

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Cc1cccc(-c2c(O)cc(C(=O)c3cccs3)cc2O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4759054
Phase	Preclinical
Structure Type	MOL
InChI Key	HTAOHWLDOHCYNA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

4.37

ALogP

HBA

HBD

57.5

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.7

Ki 2 meas. best 6.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	EC50	6.7	5.955	199.5	2
Cannabinoid receptor 2 CHEMBL253	Ki	6.01	6.01	975.0	1
Cannabinoid receptor 1 CHEMBL218	Ki	5.02	5.02	9526.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	EC50	=	199.53	nM	6.7	Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed...	33550084
Cannabinoid receptor 2	Ki	=	975.0	nM	6.01	Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor exp...	33550084
Cannabinoid receptor 2	EC50	=	6165.95	nM	5.21	Inverse agonist activity at cannabinoid CB2 receptor in human U2OS cells assesse...	33550084
Cannabinoid receptor 1	Ki	=	9526.0	nM	5.02	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