Compound Detail

CHEMBL4793741

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O=C(c1cc(O)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)c1)c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4793741
Phase	Preclinical
Structure Type	MOL
InChI Key	ZVLXZKPJQVEUKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.3

MW (Da)

6.09

ALogP

HBA

HBD

57.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.17

Ki 2 meas. best 6.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 2 CHEMBL253	Ki	6.73	6.73	187.0	1
Cannabinoid receptor 2 CHEMBL253	EC50	6.17	6.03	676.1	2
Cannabinoid receptor 1 CHEMBL218	Ki	5.43	5.43	3735.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 2	Ki	=	187.0	nM	6.73	Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor exp...	33550084
Cannabinoid receptor 2	EC50	=	676.08	nM	6.17	Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed...	33550084
Cannabinoid receptor 2	EC50	=	1288.25	nM	5.89	Inverse agonist activity at cannabinoid CB2 receptor in human U2OS cells assesse...	33550084
Cannabinoid receptor 1	Ki	=	3735.0	nM	5.43	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