Compound Detail

CHEMBL4592199

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CCCCCn1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4592199
Phase	Preclinical
Structure Type	MOL
InChI Key	CJYYPZJJGLDCDK-CLCOLTQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.4

MW (Da)

5.65

ALogP

HBA

HBD

34.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.89

Ki 2 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cannabinoid receptor 1 CHEMBL218	Ki	9.0	9.0	1.0	1
Cannabinoid receptor 2 CHEMBL253	EC50	6.89	6.7	128.8	2
Cannabinoid receptor 2 CHEMBL253	Ki	6.34	6.34	460.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cannabinoid receptor 1	Ki	=	1.0	nM	9.0	Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell...	31302448
Cannabinoid receptor 2	EC50	=	128.82	nM	6.89	Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expresse...	31302448
Cannabinoid receptor 2	EC50	=	306.0	nM	6.51	Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as ...	31302448
Cannabinoid receptor 2	Ki	=	460.0	nM	6.34	Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell...	31302448

PubMed	DOI	Target Context	# Activities
31302448	10.1016/j.ejmech.2019.07.002	Mus musculus	10
31302448	10.1016/j.ejmech.2019.07.002	Cannabinoid receptor 2	5
31302448	10.1016/j.ejmech.2019.07.002	Cannabinoid receptor 1	4
31302448	10.1016/j.ejmech.2019.07.002	Unchecked	1

Data from ChEMBL 36 via Core Engine